(3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C24H37N3O2 — CID 125462207

IUPAC(3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCc1cccc(C(=O)N2CCC3(CC2)C[C@H](N2CCN(C(C)C)CC2)CCO3)c1
InChIInChI=1S/C24H37N3O2/c1-19(2)25-12-14-26(15-13-25)22-7-16-29-24(18-22)8-10-27(11-9-24)23(28)21-6-4-5-20(3)17-21/h4-6,17,19,22H,7-16,18H2,1-3H3/t22-/m1/s1
InChIKeyDBCVNDPQMFGYQG-JOCHJYFZSA-N
MW399.58 g/mol
LogP3.17
Rot. Bonds3

About (3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

(3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 125462207) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is (3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID125462207
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name(3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCc1cccc(C(=O)N2CCC3(CC2)C[C@H](N2CCN(C(C)C)CC2)CCO3)c1
InChIInChI=1S/C24H37N3O2/c1-19(2)25-12-14-26(15-13-25)22-7-16-29-24(18-22)8-10-27(11-9-24)23(28)21-6-4-5-20(3)17-21/h4-6,17,19,22H,7-16,18H2,1-3H3/t22-/m1/s1
InChIKeyDBCVNDPQMFGYQG-JOCHJYFZSA-N
XLogP3.17
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462402
[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylphenyl)methanone
CID 91918024
[(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone
CID 125462334
[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)piperazin-1-yl]-phenylmethanone
CID 146040357
2-(1H-indol-3-yl)-1-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 125462407
(3-methylphenyl)-[(5R)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97374282
(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
(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-methoxyphenyl)methanone
CID 91917960
(3-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 134080148
(2,6-dimethyl-4-pyridinyl)-[(5R,9R)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 97477597
1-[(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 125462429

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 125462207) is (3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is Cc1cccc(C(=O)N2CCC3(CC2)C[C@H](N2CCN(C(C)C)CC2)CCO3)c1.
What is the InChIKey of (3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is DBCVNDPQMFGYQG-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-19(2)25-12-14-26(15-13-25)22-7-16-29-24(18-22)8-10-27(11-9-24)23(28)21-6-4-5-20(3)17-21/h4-6,17,19,22H,7-16,18H2,1-3H3/t22-/m1/s1.
What are the key properties of (3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
(3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 399.58 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[(4R)-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 125462207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).