3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one

C24H31N7O — CID 124898459

IUPAC3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN4CCC[C@H]4C3)c(=O)[nH]c2c1
InChIInChI=1S/C24H31N7O/c1-16-8-9-17-14-20(24(32)25-21(17)13-16)22(30-12-11-29-10-4-7-19(29)15-30)23-26-27-28-31(23)18-5-2-3-6-18/h8-9,13-14,18-19,22H,2-7,10-12,15H2,1H3,(H,25,32)/t19-,22+/m0/s1
InChIKeyRDVJMIQJPVMQAV-SIKLNZKXSA-N
MW433.56 g/mol
LogP2.81
Rot. Bonds4

About 3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one

3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 124898459) has the molecular formula C24H31N7O and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
PubChem CID124898459
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC Name3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN4CCC[C@H]4C3)c(=O)[nH]c2c1
InChIInChI=1S/C24H31N7O/c1-16-8-9-17-14-20(24(32)25-21(17)13-16)22(30-12-11-29-10-4-7-19(29)15-30)23-26-27-28-31(23)18-5-2-3-6-18/h8-9,13-14,18-19,22H,2-7,10-12,15H2,1H3,(H,25,32)/t19-,22+/m0/s1
InChIKeyRDVJMIQJPVMQAV-SIKLNZKXSA-N
XLogP2.81
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 3187199
3-[(R)-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 28606495
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(3R)-3-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 6550895
3-[(1-cyclohexyltetrazol-5-yl)-(3-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3175141
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1146811
3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144770
3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3740448
3-[(R)-azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144858
3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144838
3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144792
3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144849
2-[(1-cyclopentyltetrazol-5-yl)-(4-methylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 3193591

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one (CID 124898459) is 3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN4CCC[C@H]4C3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is RDVJMIQJPVMQAV-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H31N7O/c1-16-8-9-17-14-20(24(32)25-21(17)13-16)22(30-12-11-29-10-4-7-19(29)15-30)23-26-27-28-31(23)18-5-2-3-6-18/h8-9,13-14,18-19,22H,2-7,10-12,15H2,1H3,(H,25,32)/t19-,22+/m0/s1.
What are the key properties of 3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 433.56 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 124898459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).