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

C22H29N7O2 — CID 11880516

IUPAC3-[(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
SMILESCOCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN2CCC[C@@H]2C1
InChIInChI=1S/C22H29N7O2/c1-15-5-6-19-16(12-15)13-18(22(30)23-19)20(21-24-25-26-29(21)10-11-31-2)28-9-8-27-7-3-4-17(27)14-28/h5-6,12-13,17,20H,3-4,7-11,14H2,1-2H3,(H,23,30)/t17-,20+/m1/s1
InChIKeySEABKHQAIUEJCC-XLIONFOSSA-N
MW423.52 g/mol
LogP1.34
Rot. Bonds6

About 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

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 (PubChem CID 11880516) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID11880516
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name3-[(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
SMILESCOCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN2CCC[C@@H]2C1
InChIInChI=1S/C22H29N7O2/c1-15-5-6-19-16(12-15)13-18(22(30)23-19)20(21-24-25-26-29(21)10-11-31-2)28-9-8-27-7-3-4-17(27)14-28/h5-6,12-13,17,20H,3-4,7-11,14H2,1-2H3,(H,23,30)/t17-,20+/m1/s1
InChIKeySEABKHQAIUEJCC-XLIONFOSSA-N
XLogP1.34
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 7116827
3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3695231
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)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 28503422
3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3748217
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-[(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-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 28503168
3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150077
(8aS)-2-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 7140758

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN2CCC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is SEABKHQAIUEJCC-XLIONFOSSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-15-5-6-19-16(12-15)13-18(22(30)23-19)20(21-24-25-26-29(21)10-11-31-2)28-9-8-27-7-3-4-17(27)14-28/h5-6,12-13,17,20H,3-4,7-11,14H2,1-2H3,(H,23,30)/t17-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.52 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11880516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).