[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid

C25H33N3O4 — CID 87124882

IUPAC[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid
SMILESC#CCN(C(=O)O)c1ccc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)cc1C
InChIInChI=1S/C25H33N3O4/c1-3-13-28(24(31)32)22-10-7-20(16-18(22)2)26-14-4-11-25(17-26)12-15-27(23(25)30)19-5-8-21(29)9-6-19/h1,7,10,16,19,21,29H,4-6,8-9,11-15,17H2,2H3,(H,31,32)/t19?,21?,25-/m0/s1
InChIKeyUKFCIZAPGPNWOG-AJPKXHFHSA-N
MW439.56 g/mol
LogP3.24
Rot. Bonds4

About [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid

[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid (PubChem CID 87124882) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid.

Molecular Properties

Compound Name[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid
PubChem CID87124882
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid
SMILESC#CCN(C(=O)O)c1ccc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)cc1C
InChIInChI=1S/C25H33N3O4/c1-3-13-28(24(31)32)22-10-7-20(16-18(22)2)26-14-4-11-25(17-26)12-15-27(23(25)30)19-5-8-21(29)9-6-19/h1,7,10,16,19,21,29H,4-6,8-9,11-15,17H2,2H3,(H,31,32)/t19?,21?,25-/m0/s1
InChIKeyUKFCIZAPGPNWOG-AJPKXHFHSA-N
XLogP3.24
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid
CID 87125009
[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-methylcarbamic acid
CID 66722332
[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate
CID 91353467
[6-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-5-methoxy-3-pyridinyl]-prop-2-ynylcarbamic acid
CID 87124975
ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid
CID 66722196
[6-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-5-methyl-3-pyridinyl]-methylcarbamic acid
CID 66722459
9-(5-fluoro-2-methylphenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 66722375
[6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]-propylcarbamic acid
CID 66722246
[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-propylcarbamic acid
CID 66722237
[3-chloro-4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl] N-prop-2-ynylcarbamate
CID 91614511
(5R)-9-(3-chloro-6-prop-2-ynyl-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 173174898
ethyl N-[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-methylphenyl]carbamate
CID 76677787

Frequently Asked Questions

What is the IUPAC name of [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid?
The IUPAC name of [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid (CID 87124882) is [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid.
What is the SMILES notation for [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid?
The canonical SMILES for [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid is C#CCN(C(=O)O)c1ccc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)cc1C.
What is the InChIKey of [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid?
The InChIKey is UKFCIZAPGPNWOG-AJPKXHFHSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-3-13-28(24(31)32)22-10-7-20(16-18(22)2)26-14-4-11-25(17-26)12-15-27(23(25)30)19-5-8-21(29)9-6-19/h1,7,10,16,19,21,29H,4-6,8-9,11-15,17H2,2H3,(H,31,32)/t19?,21?,25-/m0/s1.
What are the key properties of [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid?
[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid has a molecular weight of 439.56 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid is sourced from PubChem (CID 87124882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).