(5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one

C22H28ClN3O2 — CID 173174898

IUPAC(5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
SMILESC#CCc1ccc(Cl)c(N2CCC[C@@]3(CCN(C4CCC(O)CC4)C3=O)C2)n1
InChIInChI=1S/C22H28ClN3O2/c1-2-4-16-5-10-19(23)20(24-16)25-13-3-11-22(15-25)12-14-26(21(22)28)17-6-8-18(27)9-7-17/h1,5,10,17-18,27H,3-4,6-9,11-15H2/t17?,18?,22-/m1/s1
InChIKeyIIWWCKYXODQCDY-RWWKDMOOSA-N
MW401.94 g/mol
LogP3.03
Rot. Bonds3

About (5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one

(5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 173174898) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
PubChem CID173174898
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name(5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
SMILESC#CCc1ccc(Cl)c(N2CCC[C@@]3(CCN(C4CCC(O)CC4)C3=O)C2)n1
InChIInChI=1S/C22H28ClN3O2/c1-2-4-16-5-10-19(23)20(24-16)25-13-3-11-22(15-25)12-14-26(21(22)28)17-6-8-18(27)9-7-17/h1,5,10,17-18,27H,3-4,6-9,11-15H2/t17?,18?,22-/m1/s1
InChIKeyIIWWCKYXODQCDY-RWWKDMOOSA-N
XLogP3.03
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of (5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one (CID 173174898) is (5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one is C#CCc1ccc(Cl)c(N2CCC[C@@]3(CCN(C4CCC(O)CC4)C3=O)C2)n1.
What is the InChIKey of (5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is IIWWCKYXODQCDY-RWWKDMOOSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-2-4-16-5-10-19(23)20(24-16)25-13-3-11-22(15-25)12-14-26(21(22)28)17-6-8-18(27)9-7-17/h1,5,10,17-18,27H,3-4,6-9,11-15H2/t17?,18?,22-/m1/s1.
What are the key properties of (5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one?
(5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 401.94 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 173174898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).