4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide

C29H31N7O3 — CID 76901986

IUPAC4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide
SMILESCOC(C)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C29H31N7O3/c1-17(39-2)20-11-12-31-23(15-20)33-29(38)19-5-3-18(4-6-19)25-26-27(30)32-13-14-35(26)28(34-25)21-7-8-22-9-10-24(37)36(22)16-21/h3-6,11-15,17,21-22H,7-10,16H2,1-2H3,(H2,30,32)(H,31,33,38)/t17?,21-,22+/m1/s1
InChIKeyPXWFTQSGNDTSMO-RRNUJPESSA-N
MW525.61 g/mol
LogP4.20
Rot. Bonds6

About 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide (PubChem CID 76901986) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide
PubChem CID76901986
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide
SMILESCOC(C)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C29H31N7O3/c1-17(39-2)20-11-12-31-23(15-20)33-29(38)19-5-3-18(4-6-19)25-26-27(30)32-13-14-35(26)28(34-25)21-7-8-22-9-10-24(37)36(22)16-21/h3-6,11-15,17,21-22H,7-10,16H2,1-2H3,(H2,30,32)(H,31,33,38)/t17?,21-,22+/m1/s1
InChIKeyPXWFTQSGNDTSMO-RRNUJPESSA-N
XLogP4.20
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide (CID 76901986) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide is COC(C)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1.
What is the InChIKey of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide?
The InChIKey is PXWFTQSGNDTSMO-RRNUJPESSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-17(39-2)20-11-12-31-23(15-20)33-29(38)19-5-3-18(4-6-19)25-26-27(30)32-13-14-35(26)28(34-25)21-7-8-22-9-10-24(37)36(22)16-21/h3-6,11-15,17,21-22H,7-10,16H2,1-2H3,(H2,30,32)(H,31,33,38)/t17?,21-,22+/m1/s1.
What are the key properties of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide has a molecular weight of 525.61 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 76901986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).