4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide

C34H33N9O4 — CID 90296336

IUPAC4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide
SMILESCOc1cc(C(=O)Nc2cc(C)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CN(C(=O)c4ccncc4)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C34H33N9O4/c1-20-7-12-37-27(15-20)39-33(45)22-4-6-25(26(16-22)47-2)29-30-31(35)38-13-14-42(30)32(40-29)23-3-5-24-18-41(19-28(44)43(24)17-23)34(46)21-8-10-36-11-9-21/h4,6-16,23-24H,3,5,17-19H2,1-2H3,(H2,35,38)(H,37,39,45)/t23-,24+/m1/s1
InChIKeyIPNXSTBTSMLVTM-RPWUZVMVSA-N
MW631.70 g/mol
LogP3.57
Rot. Bonds6

About 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide

4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 90296336) has the molecular formula C34H33N9O4 and a molecular weight of 631.70 g/mol. Its IUPAC name is 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide
PubChem CID90296336
Molecular FormulaC34H33N9O4
Molecular Weight631.70 g/mol
Exact Mass631.27
IUPAC Name4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide
SMILESCOc1cc(C(=O)Nc2cc(C)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CN(C(=O)c4ccncc4)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C34H33N9O4/c1-20-7-12-37-27(15-20)39-33(45)22-4-6-25(26(16-22)47-2)29-30-31(35)38-13-14-42(30)32(40-29)23-3-5-24-18-41(19-28(44)43(24)17-23)34(46)21-8-10-36-11-9-21/h4,6-16,23-24H,3,5,17-19H2,1-2H3,(H2,35,38)(H,37,39,45)/t23-,24+/m1/s1
InChIKeyIPNXSTBTSMLVTM-RPWUZVMVSA-N
XLogP3.57
TPSA160.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.70
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide (CID 90296336) is 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide is COc1cc(C(=O)Nc2cc(C)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CN(C(=O)c4ccncc4)CC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide?
The InChIKey is IPNXSTBTSMLVTM-RPWUZVMVSA-N. The full InChI is InChI=1S/C34H33N9O4/c1-20-7-12-37-27(15-20)39-33(45)22-4-6-25(26(16-22)47-2)29-30-31(35)38-13-14-42(30)32(40-29)23-3-5-24-18-41(19-28(44)43(24)17-23)34(46)21-8-10-36-11-9-21/h4,6-16,23-24H,3,5,17-19H2,1-2H3,(H2,35,38)(H,37,39,45)/t23-,24+/m1/s1.
What are the key properties of 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide?
4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 631.70 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 90296336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).