(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

C43H73N9O4 — CID 159465604

IUPAC(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
SMILESCN1C(=O)N(C2CCN(C3CCN(C(=O)CCN4CCCC4=O)CC3)CC2)[C@H]2CCCC[C@@H]21.CN1C(=O)N(C2CCN(C3CCNCC3)CC2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C25H41N5O3.C18H32N4O/c1-26-21-5-2-3-6-22(21)30(25(26)33)20-10-14-27(15-11-20)19-8-16-29(17-9-19)24(32)12-18-28-13-4-7-23(28)31;1-20-16-4-2-3-5-17(16)22(18(20)23)15-8-12-21(13-9-15)14-6-10-19-11-7-14/h19-22H,2-18H2,1H3;14-17,19H,2-13H2,1H3/t21-,22-;16-,17-/m00/s1
InChIKeyLVDHDRUWMBXDMZ-XTFCIIRNSA-N
MW780.12 g/mol
LogP4.01
Rot. Bonds7

About (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

(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 (PubChem CID 159465604) has the molecular formula C43H73N9O4 and a molecular weight of 780.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159465604
Molecular FormulaC43H73N9O4
Molecular Weight780.12 g/mol
Exact Mass779.58
IUPAC Name(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
SMILESCN1C(=O)N(C2CCN(C3CCN(C(=O)CCN4CCCC4=O)CC3)CC2)[C@H]2CCCC[C@@H]21.CN1C(=O)N(C2CCN(C3CCNCC3)CC2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C25H41N5O3.C18H32N4O/c1-26-21-5-2-3-6-22(21)30(25(26)33)20-10-14-27(15-11-20)19-8-16-29(17-9-19)24(32)12-18-28-13-4-7-23(28)31;1-20-16-4-2-3-5-17(16)22(18(20)23)15-8-12-21(13-9-15)14-6-10-19-11-7-14/h19-22H,2-18H2,1H3;14-17,19H,2-13H2,1H3/t21-,22-;16-,17-/m00/s1
InChIKeyLVDHDRUWMBXDMZ-XTFCIIRNSA-N
XLogP4.01
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500780.12
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
1-[4-[4-(oxan-4-yl)piperazin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 131949700
1-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
CID 95726224
(3aR,7aS)-1-cyclopentyl-3-methyl-3a,4,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;hydrochloride
CID 118994249
(3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 59025410
(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
1-(2-oxo-2-piperazin-1-ylethyl)piperidin-2-one
CID 28824712
1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one
CID 90649286
1-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 70708600
1-[3-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-3-oxopropyl]pyrrolidin-2-one
CID 133131299
3-(4-cyclopentyl-1,4-diazepan-1-yl)-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982571

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)N(C2CCN(C3CCN(C(=O)CCN4CCCC4=O)CC3)CC2)[C@H]2CCCC[C@@H]21.CN1C(=O)N(C2CCN(C3CCNCC3)CC2)[C@H]2CCCC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is LVDHDRUWMBXDMZ-XTFCIIRNSA-N. The full InChI is InChI=1S/C25H41N5O3.C18H32N4O/c1-26-21-5-2-3-6-22(21)30(25(26)33)20-10-14-27(15-11-20)19-8-16-29(17-9-19)24(32)12-18-28-13-4-7-23(28)31;1-20-16-4-2-3-5-17(16)22(18(20)23)15-8-12-21(13-9-15)14-6-10-19-11-7-14/h19-22H,2-18H2,1H3;14-17,19H,2-13H2,1H3/t21-,22-;16-,17-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 780.12 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159465604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).