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

C23H33N3O4 — CID 66722332

IUPAC[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-methylcarbamic acid
SMILESCc1cc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)ccc1N(C)C(=O)O
InChIInChI=1S/C23H33N3O4/c1-16-14-18(6-9-20(16)24(2)22(29)30)25-12-3-10-23(15-25)11-13-26(21(23)28)17-4-7-19(27)8-5-17/h6,9,14,17,19,27H,3-5,7-8,10-13,15H2,1-2H3,(H,29,30)/t17?,19?,23-/m0/s1
InChIKeyKCYNRRSJVSDYCV-WFHLNLCJSA-N
MW415.53 g/mol
LogP3.23
Rot. Bonds3

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

[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-methylcarbamic acid (PubChem CID 66722332) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-methylcarbamic acid
PubChem CID66722332
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-methylcarbamic acid
SMILESCc1cc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)ccc1N(C)C(=O)O
InChIInChI=1S/C23H33N3O4/c1-16-14-18(6-9-20(16)24(2)22(29)30)25-12-3-10-23(15-25)11-13-26(21(23)28)17-4-7-19(27)8-5-17/h6,9,14,17,19,27H,3-5,7-8,10-13,15H2,1-2H3,(H,29,30)/t17?,19?,23-/m0/s1
InChIKeyKCYNRRSJVSDYCV-WFHLNLCJSA-N
XLogP3.23
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]-methylcarbamic acid?
The IUPAC name of [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-methylcarbamic acid (CID 66722332) is [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-methylcarbamic acid.
What is the SMILES notation for [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-methylcarbamic acid?
The canonical SMILES for [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-methylcarbamic acid is Cc1cc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)ccc1N(C)C(=O)O.
What is the InChIKey of [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-methylcarbamic acid?
The InChIKey is KCYNRRSJVSDYCV-WFHLNLCJSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-16-14-18(6-9-20(16)24(2)22(29)30)25-12-3-10-23(15-25)11-13-26(21(23)28)17-4-7-19(27)8-5-17/h6,9,14,17,19,27H,3-5,7-8,10-13,15H2,1-2H3,(H,29,30)/t17?,19?,23-/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]-methylcarbamic acid?
[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-methylcarbamic acid has a molecular weight of 415.53 g/mol, XLogP of 3.23, 3 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]-methylcarbamic acid is sourced from PubChem (CID 66722332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).