8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide

C21H24N8O — CID 122523591

IUPAC8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
SMILESCNC(=O)c1c(N)c2cc(N3CCCN(C)CC3)nnc2n2c1nc1ccccc12
InChIInChI=1S/C21H24N8O/c1-23-21(30)17-18(22)13-12-16(28-9-5-8-27(2)10-11-28)25-26-19(13)29-15-7-4-3-6-14(15)24-20(17)29/h3-4,6-7,12H,5,8-11,22H2,1-2H3,(H,23,30)
InChIKeyRTDTVUZZJAKYHM-UHFFFAOYSA-N
MW404.48 g/mol
LogP1.51
Rot. Bonds2

About 8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide

8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide (PubChem CID 122523591) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide.

Molecular Properties

Compound Name8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
PubChem CID122523591
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
SMILESCNC(=O)c1c(N)c2cc(N3CCCN(C)CC3)nnc2n2c1nc1ccccc12
InChIInChI=1S/C21H24N8O/c1-23-21(30)17-18(22)13-12-16(28-9-5-8-27(2)10-11-28)25-26-19(13)29-15-7-4-3-6-14(15)24-20(17)29/h3-4,6-7,12H,5,8-11,22H2,1-2H3,(H,23,30)
InChIKeyRTDTVUZZJAKYHM-UHFFFAOYSA-N
XLogP1.51
TPSA104.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
The IUPAC name of 8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide (CID 122523591) is 8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide.
What is the SMILES notation for 8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
The canonical SMILES for 8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide is CNC(=O)c1c(N)c2cc(N3CCCN(C)CC3)nnc2n2c1nc1ccccc12.
What is the InChIKey of 8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
The InChIKey is RTDTVUZZJAKYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-23-21(30)17-18(22)13-12-16(28-9-5-8-27(2)10-11-28)25-26-19(13)29-15-7-4-3-6-14(15)24-20(17)29/h3-4,6-7,12H,5,8-11,22H2,1-2H3,(H,23,30).
What are the key properties of 8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide has a molecular weight of 404.48 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide is sourced from PubChem (CID 122523591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).