(5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one

C22H29N3O2 — CID 58653261

IUPAC(5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one
SMILES[C-]#[N+]Cc1ccc(N2CCC[C@@]3(CCN(C4CCC(O)CC4)C3=O)C2)cc1
InChIInChI=1S/C22H29N3O2/c1-23-15-17-3-5-18(6-4-17)24-13-2-11-22(16-24)12-14-25(21(22)27)19-7-9-20(26)10-8-19/h3-6,19-20,26H,2,7-16H2/t19?,20?,22-/m1/s1
InChIKeySYKBWUKUNLDGGK-QETWGEEDSA-N
MW367.49 g/mol
LogP3.23
Rot. Bonds3

About (5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one

(5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 58653261) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one
PubChem CID58653261
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one
SMILES[C-]#[N+]Cc1ccc(N2CCC[C@@]3(CCN(C4CCC(O)CC4)C3=O)C2)cc1
InChIInChI=1S/C22H29N3O2/c1-23-15-17-3-5-18(6-4-17)24-13-2-11-22(16-24)12-14-25(21(22)27)19-7-9-20(26)10-8-19/h3-6,19-20,26H,2,7-16H2/t19?,20?,22-/m1/s1
InChIKeySYKBWUKUNLDGGK-QETWGEEDSA-N
XLogP3.23
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of (5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one (CID 58653261) is (5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one is [C-]#[N+]Cc1ccc(N2CCC[C@@]3(CCN(C4CCC(O)CC4)C3=O)C2)cc1.
What is the InChIKey of (5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is SYKBWUKUNLDGGK-QETWGEEDSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-23-15-17-3-5-18(6-4-17)24-13-2-11-22(16-24)12-14-25(21(22)27)19-7-9-20(26)10-8-19/h3-6,19-20,26H,2,7-16H2/t19?,20?,22-/m1/s1.
What are the key properties of (5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one?
(5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 367.49 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(4-hydroxycyclohexyl)-9-[4-(isocyanomethyl)phenyl]-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 58653261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).