1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone

About 1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone

1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone (PubChem CID 71693074) has the molecular formula C27H40N4O and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name	1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone
PubChem CID	71693074
Molecular Formula	C27H40N4O
Molecular Weight	436.64 g/mol
Exact Mass	436.32
IUPAC Name	1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone
SMILES	CC(=O)N1CCC(NC[C@@H]2C=C(C)[C@H](Cc3nc4ccccc4n3C)C[C@H]2C(C)C)CC1
InChI	InChI=1S/C27H40N4O/c1-18(2)24-15-21(16-27-29-25-8-6-7-9-26(25)30(27)5)19(3)14-22(24)17-28-23-10-12-31(13-11-23)20(4)32/h6-9,14,18,21-24,28H,10-13,15-17H2,1-5H3/t21-,22-,24-/m0/s1
InChIKey	NDBZHCADXLEAKZ-FIXSFTCYSA-N
XLogP	4.57
TPSA	50.16 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.64
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone (CID 71693074) is 1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NC[C@@H]2C=C(C)[C@H](Cc3nc4ccccc4n3C)C[C@H]2C(C)C)CC1.

What is the InChIKey of 1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone?

The InChIKey is NDBZHCADXLEAKZ-FIXSFTCYSA-N. The full InChI is InChI=1S/C27H40N4O/c1-18(2)24-15-21(16-27-29-25-8-6-7-9-26(25)30(27)5)19(3)14-22(24)17-28-23-10-12-31(13-11-23)20(4)32/h6-9,14,18,21-24,28H,10-13,15-17H2,1-5H3/t21-,22-,24-/m0/s1.

What are the key properties of 1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone?

1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 436.64 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 71693074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).