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

C23H31N7O — CID 3740448

IUPAC3-[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
SMILESCc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN4CCCC4C3)cc2c1
InChIInChI=1S/C23H31N7O/c1-15-7-8-19-16(12-15)13-18(22(31)24-19)20(21-25-26-27-30(21)23(2,3)4)29-11-10-28-9-5-6-17(28)14-29/h7-8,12-13,17,20H,5-6,9-11,14H2,1-4H3,(H,24,31)
InChIKeyNULBVYGJNNPWET-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.45
Rot. Bonds3

About 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

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 (PubChem CID 3740448) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID3740448
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name3-[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
SMILESCc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN4CCCC4C3)cc2c1
InChIInChI=1S/C23H31N7O/c1-15-7-8-19-16(12-15)13-18(22(31)24-19)20(21-25-26-27-30(21)23(2,3)4)29-11-10-28-9-5-6-17(28)14-29/h7-8,12-13,17,20H,5-6,9-11,14H2,1-4H3,(H,24,31)
InChIKeyNULBVYGJNNPWET-UHFFFAOYSA-N
XLogP2.45
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

3-[(S)-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 11880516
3-[(R)-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 11880518
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1173540
3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3187003
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)-[(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
3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3149930
3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1157949
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-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3149927

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN4CCCC4C3)cc2c1.
What is the InChIKey of 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?
The InChIKey is NULBVYGJNNPWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O/c1-15-7-8-19-16(12-15)13-18(22(31)24-19)20(21-25-26-27-30(21)23(2,3)4)29-11-10-28-9-5-6-17(28)14-29/h7-8,12-13,17,20H,5-6,9-11,14H2,1-4H3,(H,24,31).
What are the key properties of 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?
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 has a molecular weight of 421.55 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3740448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).