(5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one

C23H31ClN2O3 — CID 162442075

IUPAC(5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
SMILESCC1(C)C[C@@]2(C=C(N)C1=O)CCN(C(O)C1(c3ccc(Cl)cc3)CCOCC1)C2
InChIInChI=1S/C23H31ClN2O3/c1-21(2)14-22(13-18(25)19(21)27)7-10-26(15-22)20(28)23(8-11-29-12-9-23)16-3-5-17(24)6-4-16/h3-6,13,20,28H,7-12,14-15,25H2,1-2H3/t20?,22-/m0/s1
InChIKeySHDYZHQHIMXZOH-IAXKEJLGSA-N
MW418.97 g/mol
LogP3.24
Rot. Bonds3

About (5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one

(5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one (PubChem CID 162442075) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is (5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one.

Molecular Properties

Compound Name(5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
PubChem CID162442075
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Name(5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
SMILESCC1(C)C[C@@]2(C=C(N)C1=O)CCN(C(O)C1(c3ccc(Cl)cc3)CCOCC1)C2
InChIInChI=1S/C23H31ClN2O3/c1-21(2)14-22(13-18(25)19(21)27)7-10-26(15-22)20(28)23(8-11-29-12-9-23)16-3-5-17(24)6-4-16/h3-6,13,20,28H,7-12,14-15,25H2,1-2H3/t20?,22-/m0/s1
InChIKeySHDYZHQHIMXZOH-IAXKEJLGSA-N
XLogP3.24
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(5R)-2-[4-(4-chlorophenyl)oxane-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024119
(5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
CID 162441670
(5R)-7-amino-2-(2,4-difluorobenzoyl)-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
CID 162442117
7-amino-2-[5-(difluoromethyl)-3-fluoropyridine-2-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
CID 166945794
6-amino-2-(6-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-2-azaspiro[3.5]non-5-en-7-one
CID 162442128
(5R)-7-amino-2-(8,8-difluorobicyclo[3.2.1]octane-3-carbonyl)-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
CID 166945759
4-(4-chlorophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)oxane-4-carboxamide
CID 46978034
N-[1-(4-chlorophenyl)cyclopropyl]-2-morpholin-4-ylpropanamide
CID 110446378
(1S,2S)-1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutan-2-ol;hydrochloride
CID 139996809
2-[(4R)-4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-1-morpholin-4-ylethanone
CID 97266841
6-amino-8,8-dimethyl-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-en-7-one
CID 166946107
(3S)-3-(4-chlorophenyl)oxolane-3-carbonitrile
CID 97052382

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one?
The IUPAC name of (5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one (CID 162442075) is (5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one.
What is the SMILES notation for (5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one?
The canonical SMILES for (5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one is CC1(C)C[C@@]2(C=C(N)C1=O)CCN(C(O)C1(c3ccc(Cl)cc3)CCOCC1)C2.
What is the InChIKey of (5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one?
The InChIKey is SHDYZHQHIMXZOH-IAXKEJLGSA-N. The full InChI is InChI=1S/C23H31ClN2O3/c1-21(2)14-22(13-18(25)19(21)27)7-10-26(15-22)20(28)23(8-11-29-12-9-23)16-3-5-17(24)6-4-16/h3-6,13,20,28H,7-12,14-15,25H2,1-2H3/t20?,22-/m0/s1.
What are the key properties of (5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one?
(5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one has a molecular weight of 418.97 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-amino-2-[[4-(4-chlorophenyl)oxan-4-yl]-hydroxymethyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one is sourced from PubChem (CID 162442075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).