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-cyclopropyloxy-2-pyridinyl)benzamide

C29H29N7O3 — CID 77105258

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-cyclopropyloxy-2-pyridinyl)benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(OC5CC5)ccn4)cc3)c12
InChIInChI=1S/C29H29N7O3/c30-27-26-25(34-28(35(26)14-13-32-27)19-5-6-20-7-10-24(37)36(20)16-19)17-1-3-18(4-2-17)29(38)33-23-15-22(11-12-31-23)39-21-8-9-21/h1-4,11-15,19-21H,5-10,16H2,(H2,30,32)(H,31,33,38)/t19-,20+/m1/s1
InChIKeyAWMDPSDORCXLGH-UXHICEINSA-N
MW523.60 g/mol
LogP4.04
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-cyclopropyloxy-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-cyclopropyloxy-2-pyridinyl)benzamide (PubChem CID 77105258) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 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-cyclopropyloxy-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-cyclopropyloxy-2-pyridinyl)benzamide
PubChem CID77105258
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
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-cyclopropyloxy-2-pyridinyl)benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(OC5CC5)ccn4)cc3)c12
InChIInChI=1S/C29H29N7O3/c30-27-26-25(34-28(35(26)14-13-32-27)19-5-6-20-7-10-24(37)36(20)16-19)17-1-3-18(4-2-17)29(38)33-23-15-22(11-12-31-23)39-21-8-9-21/h1-4,11-15,19-21H,5-10,16H2,(H2,30,32)(H,31,33,38)/t19-,20+/m1/s1
InChIKeyAWMDPSDORCXLGH-UXHICEINSA-N
XLogP4.04
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 54.04
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-cyclopropyloxy-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-cyclopropyloxy-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-cyclopropyloxy-2-pyridinyl)benzamide (CID 77105258) 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-cyclopropyloxy-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-cyclopropyloxy-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-cyclopropyloxy-2-pyridinyl)benzamide is Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(OC5CC5)ccn4)cc3)c12.
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-cyclopropyloxy-2-pyridinyl)benzamide?
The InChIKey is AWMDPSDORCXLGH-UXHICEINSA-N. The full InChI is InChI=1S/C29H29N7O3/c30-27-26-25(34-28(35(26)14-13-32-27)19-5-6-20-7-10-24(37)36(20)16-19)17-1-3-18(4-2-17)29(38)33-23-15-22(11-12-31-23)39-21-8-9-21/h1-4,11-15,19-21H,5-10,16H2,(H2,30,32)(H,31,33,38)/t19-,20+/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-cyclopropyloxy-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-cyclopropyloxy-2-pyridinyl)benzamide has a molecular weight of 523.60 g/mol, XLogP of 4.04, 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-cyclopropyloxy-2-pyridinyl)benzamide is sourced from PubChem (CID 77105258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).