(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C27H35ClN2O2 — CID 69427957

IUPAC(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C27H35ClN2O2/c1-21(2)20-32-25-6-4-3-5-23(25)19-29-15-11-27(12-16-29)13-17-30(18-14-27)26(31)22-7-9-24(28)10-8-22/h3-10,21H,11-20H2,1-2H3
InChIKeySLBGWOAUEBXQFH-UHFFFAOYSA-N
MW455.04 g/mol
LogP5.89
Rot. Bonds6

About (4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 69427957) has the molecular formula C27H35ClN2O2 and a molecular weight of 455.04 g/mol. Its IUPAC name is (4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
PubChem CID69427957
Molecular FormulaC27H35ClN2O2
Molecular Weight455.04 g/mol
Exact Mass454.24
IUPAC Name(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C27H35ClN2O2/c1-21(2)20-32-25-6-4-3-5-23(25)19-29-15-11-27(12-16-29)13-17-30(18-14-27)26(31)22-7-9-24(28)10-8-22/h3-10,21H,11-20H2,1-2H3
InChIKeySLBGWOAUEBXQFH-UHFFFAOYSA-N
XLogP5.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.04
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 69429885
(4-tert-butylphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 69429929
1-[4-[9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]ethanone
CID 11235882
(4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 69437335
[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-quinolin-2-ylmethanone
CID 69425001
3-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-pyridin-2-one
CID 58172801
N-tert-butyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 69430181
(6-methoxynaphthalen-2-yl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 69428040
(4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 69430170
(2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid
CID 87835502
[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-2-ylmethanone
CID 69427107
4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid
CID 69427589

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 69427957) is (4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is CC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of (4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is SLBGWOAUEBXQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O2/c1-21(2)20-32-25-6-4-3-5-23(25)19-29-15-11-27(12-16-29)13-17-30(18-14-27)26(31)22-7-9-24(28)10-8-22/h3-10,21H,11-20H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 455.04 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 69427957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).