(3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide

C29H46N6O2 — CID 139908815

IUPAC(3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide
SMILESNCCn1c(=O)n([C@H]2CCN(CC3CCCCCCC3)C[C@@H]2C(=O)NC2CCNCC2)c2ccccc21
InChIInChI=1S/C29H46N6O2/c30-15-19-34-26-10-6-7-11-27(26)35(29(34)37)25-14-18-33(20-22-8-4-2-1-3-5-9-22)21-24(25)28(36)32-23-12-16-31-17-13-23/h6-7,10-11,22-25,31H,1-5,8-9,12-21,30H2,(H,32,36)/t24-,25-/m0/s1
InChIKeyDOFWYZARGAZFGI-DQEYMECFSA-N
MW510.73 g/mol
LogP2.85
Rot. Bonds7

About (3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide

(3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide (PubChem CID 139908815) has the molecular formula C29H46N6O2 and a molecular weight of 510.73 g/mol. Its IUPAC name is (3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide
PubChem CID139908815
Molecular FormulaC29H46N6O2
Molecular Weight510.73 g/mol
Exact Mass510.37
IUPAC Name(3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide
SMILESNCCn1c(=O)n([C@H]2CCN(CC3CCCCCCC3)C[C@@H]2C(=O)NC2CCNCC2)c2ccccc21
InChIInChI=1S/C29H46N6O2/c30-15-19-34-26-10-6-7-11-27(26)35(29(34)37)25-14-18-33(20-22-8-4-2-1-3-5-9-22)21-24(25)28(36)32-23-12-16-31-17-13-23/h6-7,10-11,22-25,31H,1-5,8-9,12-21,30H2,(H,32,36)/t24-,25-/m0/s1
InChIKeyDOFWYZARGAZFGI-DQEYMECFSA-N
XLogP2.85
TPSA97.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.73
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide (CID 139908815) is (3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide is NCCn1c(=O)n([C@H]2CCN(CC3CCCCCCC3)C[C@@H]2C(=O)NC2CCNCC2)c2ccccc21.
What is the InChIKey of (3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide?
The InChIKey is DOFWYZARGAZFGI-DQEYMECFSA-N. The full InChI is InChI=1S/C29H46N6O2/c30-15-19-34-26-10-6-7-11-27(26)35(29(34)37)25-14-18-33(20-22-8-4-2-1-3-5-9-22)21-24(25)28(36)32-23-12-16-31-17-13-23/h6-7,10-11,22-25,31H,1-5,8-9,12-21,30H2,(H,32,36)/t24-,25-/m0/s1.
What are the key properties of (3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide?
(3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide has a molecular weight of 510.73 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide is sourced from PubChem (CID 139908815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).