(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

C46H77N9O5 — CID 157415130

IUPAC(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
SMILESCC(=O)N1CCC[C@@H]1C(=O)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1.CC(C)CC(=O)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C24H39N5O3.C22H38N4O2/c1-17(30)28-12-4-7-22(28)23(31)27-15-8-18(9-16-27)26-13-10-19(11-14-26)29-21-6-3-2-5-20(21)25-24(29)32;1-16(2)15-21(27)25-13-7-17(8-14-25)24-11-9-18(10-12-24)26-20-6-4-3-5-19(20)23-22(26)28/h18-22H,2-16H2,1H3,(H,25,32);16-20H,3-15H2,1-2H3,(H,23,28)/t20-,21-,22+;19-,20-/m00/s1
InChIKeyBOTFGEJVWKSIQE-OJOGCEIISA-N
MW836.18 g/mol
LogP4.61
Rot. Bonds7

About (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

(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 (PubChem CID 157415130) has the molecular formula C46H77N9O5 and a molecular weight of 836.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157415130
Molecular FormulaC46H77N9O5
Molecular Weight836.18 g/mol
Exact Mass835.60
IUPAC Name(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
SMILESCC(=O)N1CCC[C@@H]1C(=O)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1.CC(C)CC(=O)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C24H39N5O3.C22H38N4O2/c1-17(30)28-12-4-7-22(28)23(31)27-15-8-18(9-16-27)26-13-10-19(11-14-26)29-21-6-3-2-5-20(21)25-24(29)32;1-16(2)15-21(27)25-13-7-17(8-14-25)24-11-9-18(10-12-24)26-20-6-4-3-5-19(20)23-22(26)28/h18-22H,2-16H2,1H3,(H,25,32);16-20H,3-15H2,1-2H3,(H,23,28)/t20-,21-,22+;19-,20-/m00/s1
InChIKeyBOTFGEJVWKSIQE-OJOGCEIISA-N
XLogP4.61
TPSA132.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500836.18
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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-(3-methylbutanoyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24883164
(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
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
3-methyl-1-[4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one
CID 42693420
(3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 59025410
1-(4-cycloheptylpiperazin-1-yl)-3-methylbutan-1-one
CID 113074898
1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one
CID 143899398
3-methyl-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 110285986
3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid
CID 2912644
1-[(2R)-2-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 143899528

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCC[C@@H]1C(=O)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1.CC(C)CC(=O)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1.
What is the InChIKey of (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?
The InChIKey is BOTFGEJVWKSIQE-OJOGCEIISA-N. The full InChI is InChI=1S/C24H39N5O3.C22H38N4O2/c1-17(30)28-12-4-7-22(28)23(31)27-15-8-18(9-16-27)26-13-10-19(11-14-26)29-21-6-3-2-5-20(21)25-24(29)32;1-16(2)15-21(27)25-13-7-17(8-14-25)24-11-9-18(10-12-24)26-20-6-4-3-5-19(20)23-22(26)28/h18-22H,2-16H2,1H3,(H,25,32);16-20H,3-15H2,1-2H3,(H,23,28)/t20-,21-,22+;19-,20-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 836.18 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157415130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).