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

C25H33N7O — CID 28606495

IUPAC3-[(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
SMILESCCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN4CCC[C@@H]4C3)cc2c1
InChIInChI=1S/C25H33N7O/c1-2-17-9-10-22-18(14-17)15-21(25(33)26-22)23(31-13-12-30-11-5-8-20(30)16-31)24-27-28-29-32(24)19-6-3-4-7-19/h9-10,14-15,19-20,23H,2-8,11-13,16H2,1H3,(H,26,33)/t20-,23-/m1/s1
InChIKeyUPMMZHMPCFECTR-NFBKMPQASA-N
MW447.59 g/mol
LogP3.06
Rot. Bonds5

About 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

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 (PubChem CID 28606495) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID28606495
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name3-[(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
SMILESCCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN4CCC[C@@H]4C3)cc2c1
InChIInChI=1S/C25H33N7O/c1-2-17-9-10-22-18(14-17)15-21(25(33)26-22)23(31-13-12-30-11-5-8-20(30)16-31)24-27-28-29-32(24)19-6-3-4-7-19/h9-10,14-15,19-20,23H,2-8,11-13,16H2,1H3,(H,26,33)/t20-,23-/m1/s1
InChIKeyUPMMZHMPCFECTR-NFBKMPQASA-N
XLogP3.06
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(3R)-3-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 25305759
3-[(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 3176600
3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 92763961
3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1148267
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-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1148171
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1375347
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1148203
3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 3176634
3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 3182559
[(R)-(1-cyclopentyltetrazol-5-yl)-(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-diethylazanium
CID 6970804

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN4CCC[C@@H]4C3)cc2c1.
What is the InChIKey of 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?
The InChIKey is UPMMZHMPCFECTR-NFBKMPQASA-N. The full InChI is InChI=1S/C25H33N7O/c1-2-17-9-10-22-18(14-17)15-21(25(33)26-22)23(31-13-12-30-11-5-8-20(30)16-31)24-27-28-29-32(24)19-6-3-4-7-19/h9-10,14-15,19-20,23H,2-8,11-13,16H2,1H3,(H,26,33)/t20-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 447.59 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 28606495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).