(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

C23H34N4O4 — CID 45360775

IUPAC(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
SMILESCOc1ccc(CN[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCC(O)CC4)N3C2)cc1
InChIInChI=1S/C23H34N4O4/c1-31-20-5-2-16(3-6-20)13-24-17-12-21-23(30)25-14-18(27(21)15-17)4-7-22(29)26-10-8-19(28)9-11-26/h2-3,5-6,17-19,21,24,28H,4,7-15H2,1H3,(H,25,30)/t17-,18+,21-/m0/s1
InChIKeyILCXZVGMXFUIJT-UEXGIBASSA-N
MW430.55 g/mol
LogP0.49
Rot. Bonds7

About (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

(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 (PubChem CID 45360775) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45360775
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Name(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
SMILESCOc1ccc(CN[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCC(O)CC4)N3C2)cc1
InChIInChI=1S/C23H34N4O4/c1-31-20-5-2-16(3-6-20)13-24-17-12-21-23(30)25-14-18(27(21)15-17)4-7-22(29)26-10-8-19(28)9-11-26/h2-3,5-6,17-19,21,24,28H,4,7-15H2,1H3,(H,25,30)/t17-,18+,21-/m0/s1
InChIKeyILCXZVGMXFUIJT-UEXGIBASSA-N
XLogP0.49
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

3-[7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 75111454
(4S,7S,8aR)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-7-[[4-(trifluoromethoxy)phenyl]methylamino]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 163144230
7-[[4-(dimethylamino)phenyl]methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 75111431
N-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 26762656
(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
3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 26762274
(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
(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
N-[4-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 74443286
3-[(4R,7S,8aS)-1-oxo-7-[[4-(trifluoromethoxy)phenyl]methylamino]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 45360759
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-[7-[[4-(dimethylamino)phenyl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 75111543

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCC(O)CC4)N3C2)cc1.
What is the InChIKey of (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?
The InChIKey is ILCXZVGMXFUIJT-UEXGIBASSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-31-20-5-2-16(3-6-20)13-24-17-12-21-23(30)25-14-18(27(21)15-17)4-7-22(29)26-10-8-19(28)9-11-26/h2-3,5-6,17-19,21,24,28H,4,7-15H2,1H3,(H,25,30)/t17-,18+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.55 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 45360775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).