9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one

About 9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one

9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 46235004) has the molecular formula C32H50N4O and a molecular weight of 506.78 g/mol. Its IUPAC name is 9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name	9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID	46235004
Molecular Formula	C32H50N4O
Molecular Weight	506.78 g/mol
Exact Mass	506.40
IUPAC Name	9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILES	Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1N1CCCC2(CCN(CC3CCCCC3)CC2)C1=O
InChI	InChI=1S/C32H50N4O/c1-25-22-28(34-19-13-29(24-34)35-17-6-8-26(35)2)11-12-30(25)36-18-7-14-32(31(36)37)15-20-33(21-16-32)23-27-9-4-3-5-10-27/h11-12,22,26-27,29H,3-10,13-21,23-24H2,1-2H3/t26-,29-/m0/s1
InChIKey	NMUZOIPKNBIZNE-WNJJXGMVSA-N
XLogP	5.85
TPSA	30.03 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.78
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?

The IUPAC name of 9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 46235004) is 9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.

What is the SMILES notation for 9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?

The canonical SMILES for 9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1N1CCCC2(CCN(CC3CCCCC3)CC2)C1=O.

What is the InChIKey of 9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?

The InChIKey is NMUZOIPKNBIZNE-WNJJXGMVSA-N. The full InChI is InChI=1S/C32H50N4O/c1-25-22-28(34-19-13-29(24-34)35-17-6-8-26(35)2)11-12-30(25)36-18-7-14-32(31(36)37)15-20-33(21-16-32)23-27-9-4-3-5-10-27/h11-12,22,26-27,29H,3-10,13-21,23-24H2,1-2H3/t26-,29-/m0/s1.

What are the key properties of 9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?

9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 506.78 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 46235004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).