1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one

C33H51N5O2 — CID 139908801

IUPAC1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@H]2CCN(CC3CCCCCCC3)C[C@@H]2C(=O)N2CCC(N3CCCC3)CC2)c2ccccc21
InChIInChI=1S/C33H51N5O2/c1-2-37-30-14-8-9-15-31(30)38(33(37)40)29-18-21-34(24-26-12-6-4-3-5-7-13-26)25-28(29)32(39)36-22-16-27(17-23-36)35-19-10-11-20-35/h8-9,14-15,26-29H,2-7,10-13,16-25H2,1H3/t28-,29-/m0/s1
InChIKeyZWHYSDLRLANDQZ-VMPREFPWSA-N
MW549.80 g/mol
LogP5.13
Rot. Bonds6

About 1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one

1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (PubChem CID 139908801) has the molecular formula C33H51N5O2 and a molecular weight of 549.80 g/mol. Its IUPAC name is 1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
PubChem CID139908801
Molecular FormulaC33H51N5O2
Molecular Weight549.80 g/mol
Exact Mass549.40
IUPAC Name1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@H]2CCN(CC3CCCCCCC3)C[C@@H]2C(=O)N2CCC(N3CCCC3)CC2)c2ccccc21
InChIInChI=1S/C33H51N5O2/c1-2-37-30-14-8-9-15-31(30)38(33(37)40)29-18-21-34(24-26-12-6-4-3-5-7-13-26)25-28(29)32(39)36-22-16-27(17-23-36)35-19-10-11-20-35/h8-9,14-15,26-29H,2-7,10-13,16-25H2,1H3/t28-,29-/m0/s1
InChIKeyZWHYSDLRLANDQZ-VMPREFPWSA-N
XLogP5.13
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.80
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 45269626
1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 21186476
1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 21186555
1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 21186450
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-[2-(methylamino)ethyl]benzimidazol-2-one
CID 21186512
(3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide
CID 139908815
ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate
CID 10525802
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-hydroxybenzimidazol-2-one
CID 21186441
1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one
CID 69240540
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one
CID 15908030
1-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3-ethylbenzimidazol-2-one
CID 119374924
amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 142929776

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (CID 139908801) is 1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n([C@H]2CCN(CC3CCCCCCC3)C[C@@H]2C(=O)N2CCC(N3CCCC3)CC2)c2ccccc21.
What is the InChIKey of 1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is ZWHYSDLRLANDQZ-VMPREFPWSA-N. The full InChI is InChI=1S/C33H51N5O2/c1-2-37-30-14-8-9-15-31(30)38(33(37)40)29-18-21-34(24-26-12-6-4-3-5-7-13-26)25-28(29)32(39)36-22-16-27(17-23-36)35-19-10-11-20-35/h8-9,14-15,26-29H,2-7,10-13,16-25H2,1H3/t28-,29-/m0/s1.
What are the key properties of 1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 549.80 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 139908801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).