(3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C27H35N3O2 — CID 125462402

IUPAC(3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCc1cccc(C(=O)N2CCC3(CC2)C[C@@H](N2CCN(c4ccccc4)CC2)CCO3)c1
InChIInChI=1S/C27H35N3O2/c1-22-6-5-7-23(20-22)26(31)30-13-11-27(12-14-30)21-25(10-19-32-27)29-17-15-28(16-18-29)24-8-3-2-4-9-24/h2-9,20,25H,10-19,21H2,1H3/t25-/m0/s1
InChIKeyTZJKEDUYLZFTKZ-VWLOTQADSA-N
MW433.60 g/mol
LogP3.97
Rot. Bonds3

About (3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

(3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 125462402) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID125462402
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name(3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCc1cccc(C(=O)N2CCC3(CC2)C[C@@H](N2CCN(c4ccccc4)CC2)CCO3)c1
InChIInChI=1S/C27H35N3O2/c1-22-6-5-7-23(20-22)26(31)30-13-11-27(12-14-30)21-25(10-19-32-27)29-17-15-28(16-18-29)24-8-3-2-4-9-24/h2-9,20,25H,10-19,21H2,1H3/t25-/m0/s1
InChIKeyTZJKEDUYLZFTKZ-VWLOTQADSA-N
XLogP3.97
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462207
(6-methyl-3-pyridinyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 164640193
(4-methoxyphenyl)-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462226
N-tert-butyl-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91924297
oxan-4-yl-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462293
3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 125462444
[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)piperazin-1-yl]-phenylmethanone
CID 146040357
[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylphenyl)methanone
CID 91918024
1-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-pyridin-3-ylethanone
CID 125462418
(3-methylphenyl)-[(5R)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97374282
[4-(3-methylphenyl)piperazin-1-yl]-[3-(morpholine-4-carbonyl)phenyl]methanone
CID 109052867
[(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
CID 125461881

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 125462402) is (3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is Cc1cccc(C(=O)N2CCC3(CC2)C[C@@H](N2CCN(c4ccccc4)CC2)CCO3)c1.
What is the InChIKey of (3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is TZJKEDUYLZFTKZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-22-6-5-7-23(20-22)26(31)30-13-11-27(12-14-30)21-25(10-19-32-27)29-17-15-28(16-18-29)24-8-3-2-4-9-24/h2-9,20,25H,10-19,21H2,1H3/t25-/m0/s1.
What are the key properties of (3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
(3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 433.60 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 125462402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).