(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C22H31ClN4O2 — CID 163124258

IUPAC(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NC[C@@H](CCC(=O)N2CCCCC2)N2C[C@H](NCc3cccc(Cl)c3)C[C@H]12
InChIInChI=1S/C22H31ClN4O2/c23-17-6-4-5-16(11-17)13-24-18-12-20-22(29)25-14-19(27(20)15-18)7-8-21(28)26-9-2-1-3-10-26/h4-6,11,18-20,24H,1-3,7-10,12-15H2,(H,25,29)/t18-,19-,20-/m1/s1
InChIKeyCQPMSILULCCMSZ-VAMGGRTRSA-N
MW418.97 g/mol
LogP2.16
Rot. Bonds6

About (4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 163124258) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is (4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID163124258
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NC[C@@H](CCC(=O)N2CCCCC2)N2C[C@H](NCc3cccc(Cl)c3)C[C@H]12
InChIInChI=1S/C22H31ClN4O2/c23-17-6-4-5-16(11-17)13-24-18-12-20-22(29)25-14-19(27(20)15-18)7-8-21(28)26-9-2-1-3-10-26/h4-6,11,18-20,24H,1-3,7-10,12-15H2,(H,25,29)/t18-,19-,20-/m1/s1
InChIKeyCQPMSILULCCMSZ-VAMGGRTRSA-N
XLogP2.16
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

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Related Compounds

(4R,7S,8aS)-7-[(3-chlorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 45360713
3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 163159773
N-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide
CID 162796039
1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chlorophenyl)thiourea
CID 26762979
(4S,7S,8aR)-7-[(4-fluorophenyl)methylamino]-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 162801902
N-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide
CID 163120000
1-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chlorophenyl)thiourea
CID 162796573
1-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
CID 163138905
(4R,7S,8aS)-4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-7-[(4-methoxyphenyl)methylamino]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 45360775
3-[(4R,7R,8aR)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide
CID 163181874
3-[(4S,7S,8aR)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 162799055
(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 162799051

Frequently Asked Questions

What is the IUPAC name of (4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 163124258) is (4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C1NC[C@@H](CCC(=O)N2CCCCC2)N2C[C@H](NCc3cccc(Cl)c3)C[C@H]12.
What is the InChIKey of (4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is CQPMSILULCCMSZ-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c23-17-6-4-5-16(11-17)13-24-18-12-20-22(29)25-14-19(27(20)15-18)7-8-21(28)26-9-2-1-3-10-26/h4-6,11,18-20,24H,1-3,7-10,12-15H2,(H,25,29)/t18-,19-,20-/m1/s1.
What are the key properties of (4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 418.97 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 163124258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).