(3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

C17H30N4O — CID 59025410

IUPAC(3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1N[C@@H]2CCCC[C@H]2N1C1CCN(C2CCNCC2)CC1
InChIInChI=1S/C17H30N4O/c22-17-19-15-3-1-2-4-16(15)21(17)14-7-11-20(12-8-14)13-5-9-18-10-6-13/h13-16,18H,1-12H2,(H,19,22)/t15-,16-/m1/s1
InChIKeyYKYIFBPVNIHHID-HZPDHXFCSA-N
MW306.45 g/mol
LogP1.54
Rot. Bonds2

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

(3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (PubChem CID 59025410) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is (3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name(3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
PubChem CID59025410
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name(3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1N[C@@H]2CCCC[C@H]2N1C1CCN(C2CCNCC2)CC1
InChIInChI=1S/C17H30N4O/c22-17-19-15-3-1-2-4-16(15)21(17)14-7-11-20(12-8-14)13-5-9-18-10-6-13/h13-16,18H,1-12H2,(H,19,22)/t15-,16-/m1/s1
InChIKeyYKYIFBPVNIHHID-HZPDHXFCSA-N
XLogP1.54
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
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
(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
(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
(3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 10132455
4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate
CID 69038360
(3aR,7aR)-3-[1-[1-(3-methoxythiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24883030
4-pyrrolidin-1-ylpiperidine;hydrochloride
CID 45075209

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The IUPAC name of (3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (CID 59025410) is (3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.
What is the SMILES notation for (3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The canonical SMILES for (3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(C2CCNCC2)CC1.
What is the InChIKey of (3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The InChIKey is YKYIFBPVNIHHID-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H30N4O/c22-17-19-15-3-1-2-4-16(15)21(17)14-7-11-20(12-8-14)13-5-9-18-10-6-13/h13-16,18H,1-12H2,(H,19,22)/t15-,16-/m1/s1.
What are the key properties of (3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
(3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one has a molecular weight of 306.45 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 59025410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).