1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C33H44N8O2 — CID 162636647

IUPAC1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCCN(Cc2cccnc2N)CCn2ccnc2-c2cccc(c2)OCCC1
InChIInChI=1S/C33H44N8O2/c1-25-30(26(2)38(3)37-25)12-13-31(42)40-17-5-4-16-39(24-28-10-7-14-35-32(28)34)20-21-41-19-15-36-33(41)27-9-6-11-29(23-27)43-22-8-18-40/h6-7,9-11,14-15,19,23H,4-5,8,12-13,16-18,20-22,24H2,1-3H3,(H2,34,35)
InChIKeyHREQXMUTOSCKAX-UHFFFAOYSA-N
MW584.77 g/mol
LogP4.40
Rot. Bonds5

About 1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 162636647) has the molecular formula C33H44N8O2 and a molecular weight of 584.77 g/mol. Its IUPAC name is 1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID162636647
Molecular FormulaC33H44N8O2
Molecular Weight584.77 g/mol
Exact Mass584.36
IUPAC Name1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCCN(Cc2cccnc2N)CCn2ccnc2-c2cccc(c2)OCCC1
InChIInChI=1S/C33H44N8O2/c1-25-30(26(2)38(3)37-25)12-13-31(42)40-17-5-4-16-39(24-28-10-7-14-35-32(28)34)20-21-41-19-15-36-33(41)27-9-6-11-29(23-27)43-22-8-18-40/h6-7,9-11,14-15,19,23H,4-5,8,12-13,16-18,20-22,24H2,1-3H3,(H2,34,35)
InChIKeyHREQXMUTOSCKAX-UHFFFAOYSA-N
XLogP4.40
TPSA107.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.77
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 162636647) is 1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCCCN(Cc2cccnc2N)CCn2ccnc2-c2cccc(c2)OCCC1.
What is the InChIKey of 1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is HREQXMUTOSCKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O2/c1-25-30(26(2)38(3)37-25)12-13-31(42)40-17-5-4-16-39(24-28-10-7-14-35-32(28)34)20-21-41-19-15-36-33(41)27-9-6-11-29(23-27)43-22-8-18-40/h6-7,9-11,14-15,19,23H,4-5,8,12-13,16-18,20-22,24H2,1-3H3,(H2,34,35).
What are the key properties of 1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 584.77 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 162636647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).