(3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate

C29H50N6O4 — CID 157175126

IUPAC(3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)NC3CCCC[C@H]32)CC1.O=C1NC2CCCC[C@H]2N1C1CCNCC1
InChIInChI=1S/C17H29N3O3.C12H21N3O/c1-17(2,3)23-16(22)19-10-8-12(9-11-19)20-14-7-5-4-6-13(14)18-15(20)21;16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h12-14H,4-11H2,1-3H3,(H,18,21);9-11,13H,1-8H2,(H,14,16)/t13?,14-;10?,11-/m11/s1
InChIKeyANXMWBULXWWVJD-MMXNREPWSA-N
MW546.76 g/mol
LogP3.80
Rot. Bonds2

About (3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate

(3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 157175126) has the molecular formula C29H50N6O4 and a molecular weight of 546.76 g/mol. Its IUPAC name is (3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID157175126
Molecular FormulaC29H50N6O4
Molecular Weight546.76 g/mol
Exact Mass546.39
IUPAC Name(3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)NC3CCCC[C@H]32)CC1.O=C1NC2CCCC[C@H]2N1C1CCNCC1
InChIInChI=1S/C17H29N3O3.C12H21N3O/c1-17(2,3)23-16(22)19-10-8-12(9-11-19)20-14-7-5-4-6-13(14)18-15(20)21;16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h12-14H,4-11H2,1-3H3,(H,18,21);9-11,13H,1-8H2,(H,14,16)/t13?,14-;10?,11-/m11/s1
InChIKeyANXMWBULXWWVJD-MMXNREPWSA-N
XLogP3.80
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.76
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate 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

(7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate
CID 161124344
tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate
CID 126838287
(3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 59025410
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
tert-butyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 53432568
tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 68579096
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 123477221
tert-butyl (3aR,6aS)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazole-3-carboxylate
CID 58464091
tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate
CID 118887212
tert-butyl 3-piperazin-1-ylpyrrolidine-1-carboxylate
CID 53216205
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961

Frequently Asked Questions

What is the IUPAC name of (3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of (3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate (CID 157175126) is (3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for (3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for (3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C(=O)NC3CCCC[C@H]32)CC1.O=C1NC2CCCC[C@H]2N1C1CCNCC1.
What is the InChIKey of (3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ANXMWBULXWWVJD-MMXNREPWSA-N. The full InChI is InChI=1S/C17H29N3O3.C12H21N3O/c1-17(2,3)23-16(22)19-10-8-12(9-11-19)20-14-7-5-4-6-13(14)18-15(20)21;16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h12-14H,4-11H2,1-3H3,(H,18,21);9-11,13H,1-8H2,(H,14,16)/t13?,14-;10?,11-/m11/s1.
What are the key properties of (3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate?
(3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 546.76 g/mol, XLogP of 3.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 157175126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).