2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate

C26H36N4O4 — CID 77403690

IUPAC2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(N2CCCC3(CCN(C4CCC(O)CC4)C3=O)C2)c(C#N)c1
InChIInChI=1S/C26H36N4O4/c1-18(2)16-34-25(33)28-20-4-9-23(19(14-20)15-27)29-12-3-10-26(17-29)11-13-30(24(26)32)21-5-7-22(31)8-6-21/h4,9,14,18,21-22,31H,3,5-8,10-13,16-17H2,1-2H3,(H,28,33)
InChIKeyYPDQHYGERBWMKH-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.89
Rot. Bonds5

About 2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate

2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate (PubChem CID 77403690) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate
PubChem CID77403690
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(N2CCCC3(CCN(C4CCC(O)CC4)C3=O)C2)c(C#N)c1
InChIInChI=1S/C26H36N4O4/c1-18(2)16-34-25(33)28-20-4-9-23(19(14-20)15-27)29-12-3-10-26(17-29)11-13-30(24(26)32)21-5-7-22(31)8-6-21/h4,9,14,18,21-22,31H,3,5-8,10-13,16-17H2,1-2H3,(H,28,33)
InChIKeyYPDQHYGERBWMKH-UHFFFAOYSA-N
XLogP3.89
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-methylphenyl]carbamate
CID 76677787
methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate
CID 58653373
N-[3-fluoro-4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]cyclopentanecarboxamide
CID 58653426
3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile
CID 11667853
ethyl N-[6-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-5-methoxy-3-pyridinyl]carbamate
CID 76677750
methyl N-[4-[(5R)-2-(4-hydroxy-4-methylcyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-methylphenyl]carbamate
CID 58653320
[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-methylphenyl] N-methylcarbamate
CID 91531515
[3-chloro-4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl] N-prop-2-ynylcarbamate
CID 91614511
(5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 66722729
[3-ethyl-4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] carbamate
CID 142689608
9-(5-fluoro-2-methylphenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 66722375
N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide
CID 58653318

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate (CID 77403690) is 2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate is CC(C)COC(=O)Nc1ccc(N2CCCC3(CCN(C4CCC(O)CC4)C3=O)C2)c(C#N)c1.
What is the InChIKey of 2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate?
The InChIKey is YPDQHYGERBWMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-18(2)16-34-25(33)28-20-4-9-23(19(14-20)15-27)29-12-3-10-26(17-29)11-13-30(24(26)32)21-5-7-22(31)8-6-21/h4,9,14,18,21-22,31H,3,5-8,10-13,16-17H2,1-2H3,(H,28,33).
What are the key properties of 2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate?
2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate has a molecular weight of 468.60 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-cyano-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamate is sourced from PubChem (CID 77403690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).