(3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

C24H39N5O3 — CID 24882985

IUPAC(3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1CCCN1CCC(=O)N1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@H]43)CC2)CC1
InChIInChI=1S/C24H39N5O3/c30-22-6-3-12-27(22)17-11-23(31)28-15-7-18(8-16-28)26-13-9-19(10-14-26)29-21-5-2-1-4-20(21)25-24(29)32/h18-21H,1-17H2,(H,25,32)/t20-,21-/m1/s1
InChIKeyGNIWETLLWMGHQG-NHCUHLMSSA-N
MW445.61 g/mol
LogP1.79
Rot. Bonds5

About (3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

(3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (PubChem CID 24882985) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is (3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name(3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
PubChem CID24882985
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC Name(3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1CCCN1CCC(=O)N1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@H]43)CC2)CC1
InChIInChI=1S/C24H39N5O3/c30-22-6-3-12-27(22)17-11-23(31)28-15-7-18(8-16-28)26-13-9-19(10-14-26)29-21-5-2-1-4-20(21)25-24(29)32/h18-21H,1-17H2,(H,25,32)/t20-,21-/m1/s1
InChIKeyGNIWETLLWMGHQG-NHCUHLMSSA-N
XLogP1.79
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one with MolForge

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Related Compounds

(3aS,7aS)-1-methyl-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one;(3aS,7aS)-1-methyl-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
CID 159465604
(3aS,7aS)-3-[1-[1-(3-methylbutanoyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24883164
(7aS)-3-[1-[1-(3-methylbutanoyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 143591931
(3aS,7aS)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24882938
3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 74344138
ethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883331
methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883206
(3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 59025410
1-[4-[4-(oxan-4-yl)piperazin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 131949700
(3aS,7aS)-3-[1-[1-[(2R)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;(3aS,7aS)-3-[1-[1-(3-methylbutanoyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 157415130
(3aS,7aR)-3-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24883080
1-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
CID 95726224

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The IUPAC name of (3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (CID 24882985) is (3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.
What is the SMILES notation for (3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The canonical SMILES for (3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is O=C1CCCN1CCC(=O)N1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@H]43)CC2)CC1.
What is the InChIKey of (3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The InChIKey is GNIWETLLWMGHQG-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H39N5O3/c30-22-6-3-12-27(22)17-11-23(31)28-15-7-18(8-16-28)26-13-9-19(10-14-26)29-21-5-2-1-4-20(21)25-24(29)32/h18-21H,1-17H2,(H,25,32)/t20-,21-/m1/s1.
What are the key properties of (3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
(3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one has a molecular weight of 445.61 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3-[1-[1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 24882985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).