1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C77H78N26O5 — CID 158734458

IUPAC1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCc1cn(C2CCN(C(=O)CO)CC2)c2nc3c(-c4ccc(-c5ccc[nH]5)nc4)cnn3c(N)c12.Cc1cn(C2CCN(C(=O)CO)CC2)c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c12.Cc1cn(C2CCN(C(=O)c3ncn[nH]3)CC2)c2nc3c(-c4ccc(-c5ccc[nH]5)nc4)cnn3c(N)c12
InChIInChI=1S/C26H25N11O.C26H27N7O2.C25H26N8O2/c1-15-13-36(17-6-9-35(10-7-17)26(38)23-30-14-31-34-23)25-21(15)22(27)37-24(33-25)18(12-32-37)16-4-5-20(29-11-16)19-3-2-8-28-19;1-17-14-32(20-8-11-30(12-9-20)22(35)16-34)26-23(17)24(27)33-25(29-26)21(13-28-33)18-7-10-31(15-18)19-5-3-2-4-6-19;1-15-13-32(17-6-9-31(10-7-17)21(35)14-34)25-22(15)23(26)33-24(30-25)18(12-29-33)16-4-5-20(28-11-16)19-3-2-8-27-19/h2-5,8,11-14,17,28H,6-7,9-10,27H2,1H3,(H,30,31,34);2-7,10,13-15,20,34H,8-9,11-12,16,27H2,1H3;2-5,8,11-13,17,27,34H,6-7,9-10,14,26H2,1H3
InChIKeyILMSGIZXPKYWBX-UHFFFAOYSA-N
MW1447.65 g/mol
LogP9.20
Rot. Bonds12

About 1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 158734458) has the molecular formula C77H78N26O5 and a molecular weight of 1447.65 g/mol. Its IUPAC name is 1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID158734458
Molecular FormulaC77H78N26O5
Molecular Weight1447.65 g/mol
Exact Mass1446.66
IUPAC Name1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCc1cn(C2CCN(C(=O)CO)CC2)c2nc3c(-c4ccc(-c5ccc[nH]5)nc4)cnn3c(N)c12.Cc1cn(C2CCN(C(=O)CO)CC2)c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c12.Cc1cn(C2CCN(C(=O)c3ncn[nH]3)CC2)c2nc3c(-c4ccc(-c5ccc[nH]5)nc4)cnn3c(N)c12
InChIInChI=1S/C26H25N11O.C26H27N7O2.C25H26N8O2/c1-15-13-36(17-6-9-35(10-7-17)26(38)23-30-14-31-34-23)25-21(15)22(27)37-24(33-25)18(12-32-37)16-4-5-20(29-11-16)19-3-2-8-28-19;1-17-14-32(20-8-11-30(12-9-20)22(35)16-34)26-23(17)24(27)33-25(29-26)21(13-28-33)18-7-10-31(15-18)19-5-3-2-4-6-19;1-15-13-32(17-6-9-31(10-7-17)21(35)14-34)25-22(15)23(26)33-24(30-25)18(12-29-33)16-4-5-20(28-11-16)19-3-2-8-27-19/h2-5,8,11-14,17,28H,6-7,9-10,27H2,1H3,(H,30,31,34);2-7,10,13-15,20,34H,8-9,11-12,16,27H2,1H3;2-5,8,11-13,17,27,34H,6-7,9-10,14,26H2,1H3
InChIKeyILMSGIZXPKYWBX-UHFFFAOYSA-N
XLogP9.20
TPSA388.67 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001447.65
LogP ≤ 59.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze 1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of 1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 158734458) is 1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for 1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for 1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is Cc1cn(C2CCN(C(=O)CO)CC2)c2nc3c(-c4ccc(-c5ccc[nH]5)nc4)cnn3c(N)c12.Cc1cn(C2CCN(C(=O)CO)CC2)c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c12.Cc1cn(C2CCN(C(=O)c3ncn[nH]3)CC2)c2nc3c(-c4ccc(-c5ccc[nH]5)nc4)cnn3c(N)c12.
What is the InChIKey of 1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is ILMSGIZXPKYWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N11O.C26H27N7O2.C25H26N8O2/c1-15-13-36(17-6-9-35(10-7-17)26(38)23-30-14-31-34-23)25-21(15)22(27)37-24(33-25)18(12-32-37)16-4-5-20(29-11-16)19-3-2-8-28-19;1-17-14-32(20-8-11-30(12-9-20)22(35)16-34)26-23(17)24(27)33-25(29-26)21(13-28-33)18-7-10-31(15-18)19-5-3-2-4-6-19;1-15-13-32(17-6-9-31(10-7-17)21(35)14-34)25-22(15)23(26)33-24(30-25)18(12-29-33)16-4-5-20(28-11-16)19-3-2-8-27-19/h2-5,8,11-14,17,28H,6-7,9-10,27H2,1H3,(H,30,31,34);2-7,10,13-15,20,34H,8-9,11-12,16,27H2,1H3;2-5,8,11-13,17,27,34H,6-7,9-10,14,26H2,1H3.
What are the key properties of 1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 1447.65 g/mol, XLogP of 9.20, 12 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-4-methyl-10-(1-phenylpyrrol-3-yl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone;[4-[2-amino-4-methyl-10-[6-(1H-pyrrol-2-yl)-3-pyridinyl]-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 158734458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).