[5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid

C20H27ClN4O4 — CID 68750031

IUPAC[5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid
SMILESO=C(O)Nc1cnc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(Cl)c1
InChIInChI=1S/C20H27ClN4O4/c21-16-10-13(23-19(28)29)11-22-17(16)24-8-1-6-20(12-24)7-9-25(18(20)27)14-2-4-15(26)5-3-14/h10-11,14-15,23,26H,1-9,12H2,(H,28,29)/t14?,15?,20-/m0/s1
InChIKeyLCEKEMQVXMXRQT-WSNMIEGMSA-N
MW422.91 g/mol
LogP2.95
Rot. Bonds3

About [5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid

[5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid (PubChem CID 68750031) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is [5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid
PubChem CID68750031
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Name[5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid
SMILESO=C(O)Nc1cnc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(Cl)c1
InChIInChI=1S/C20H27ClN4O4/c21-16-10-13(23-19(28)29)11-22-17(16)24-8-1-6-20(12-24)7-9-25(18(20)27)14-2-4-15(26)5-3-14/h10-11,14-15,23,26H,1-9,12H2,(H,28,29)/t14?,15?,20-/m0/s1
InChIKeyLCEKEMQVXMXRQT-WSNMIEGMSA-N
XLogP2.95
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid?
The IUPAC name of [5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid (CID 68750031) is [5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid.
What is the SMILES notation for [5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid?
The canonical SMILES for [5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid is O=C(O)Nc1cnc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(Cl)c1.
What is the InChIKey of [5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid?
The InChIKey is LCEKEMQVXMXRQT-WSNMIEGMSA-N. The full InChI is InChI=1S/C20H27ClN4O4/c21-16-10-13(23-19(28)29)11-22-17(16)24-8-1-6-20(12-24)7-9-25(18(20)27)14-2-4-15(26)5-3-14/h10-11,14-15,23,26H,1-9,12H2,(H,28,29)/t14?,15?,20-/m0/s1.
What are the key properties of [5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid?
[5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid has a molecular weight of 422.91 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]carbamic acid is sourced from PubChem (CID 68750031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).