1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide

C23H22N8O3 — CID 158025837

IUPAC1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide
SMILESCN(C(=O)c1cc2cc(Nc3cc4n(n3)CC(=O)NCC4)ncc2c(N)n1)C1=CC=CC(=O)C1
InChIInChI=1S/C23H22N8O3/c1-30(14-3-2-4-16(32)9-14)23(34)18-7-13-8-19(26-11-17(13)22(24)27-18)28-20-10-15-5-6-25-21(33)12-31(15)29-20/h2-4,7-8,10-11H,5-6,9,12H2,1H3,(H2,24,27)(H,25,33)(H,26,28,29)
InChIKeyFGPCJBCVVWHMLA-UHFFFAOYSA-N
MW458.48 g/mol
LogP1.31
Rot. Bonds4

About 1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide

1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide (PubChem CID 158025837) has the molecular formula C23H22N8O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide
PubChem CID158025837
Molecular FormulaC23H22N8O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Name1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide
SMILESCN(C(=O)c1cc2cc(Nc3cc4n(n3)CC(=O)NCC4)ncc2c(N)n1)C1=CC=CC(=O)C1
InChIInChI=1S/C23H22N8O3/c1-30(14-3-2-4-16(32)9-14)23(34)18-7-13-8-19(26-11-17(13)22(24)27-18)28-20-10-15-5-6-25-21(33)12-31(15)29-20/h2-4,7-8,10-11H,5-6,9,12H2,1H3,(H2,24,27)(H,25,33)(H,26,28,29)
InChIKeyFGPCJBCVVWHMLA-UHFFFAOYSA-N
XLogP1.31
TPSA148.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide with MolForge

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Related Compounds

1-amino-N-methyl-6-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-N-(5-oxo-4H-pyridin-3-yl)-2,7-naphthyridine-3-carboxamide
CID 158942204
2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile
CID 135344819
2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 174200405
2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 135342832
2-[[8-amino-6-(2,7-dimethyl-3-methylidene-1H-pyrazolo[4,3-b]pyridin-6-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 158341777
2-[[8-amino-6-(3-hydroxy-5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 135345210
2-[[8-amino-7-fluoro-6-(7-methyl-2,2-dioxo-1,3-dihydro-[1,2]thiazolo[4,3-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 135343345
4-[8-amino-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-3-fluoro-5-methylbenzamide
CID 135343612
N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide
CID 135343683
2-[[8-amino-6-(5-fluoro-4-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(5S)-5-fluoro-4-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(5R)-5-fluoro-4-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(5-fluoro-4-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(5S)-5-fluoro-4-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(5R)-5-fluoro-4-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 157364687
2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310247
2-[[8-amino-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 135345127

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide?
The IUPAC name of 1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide (CID 158025837) is 1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide?
The canonical SMILES for 1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide is CN(C(=O)c1cc2cc(Nc3cc4n(n3)CC(=O)NCC4)ncc2c(N)n1)C1=CC=CC(=O)C1.
What is the InChIKey of 1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide?
The InChIKey is FGPCJBCVVWHMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O3/c1-30(14-3-2-4-16(32)9-14)23(34)18-7-13-8-19(26-11-17(13)22(24)27-18)28-20-10-15-5-6-25-21(33)12-31(15)29-20/h2-4,7-8,10-11H,5-6,9,12H2,1H3,(H2,24,27)(H,25,33)(H,26,28,29).
What are the key properties of 1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide?
1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide has a molecular weight of 458.48 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-methyl-N-(5-oxocyclohexa-1,3-dien-1-yl)-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridine-3-carboxamide is sourced from PubChem (CID 158025837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).