(5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane

C16H22ClNO3 — CID 125140173

IUPAC(5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane
SMILESCOc1ccc(CN2C[C@@H](C)O[C@@]3(CCOC3)C2)cc1Cl
InChIInChI=1S/C16H22ClNO3/c1-12-8-18(10-16(21-12)5-6-20-11-16)9-13-3-4-15(19-2)14(17)7-13/h3-4,7,12H,5-6,8-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyKHQUGZFXHNGOBZ-WBMJQRKESA-N
MW311.81 g/mol
LogP2.73
Rot. Bonds3

About (5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane

(5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane (PubChem CID 125140173) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is (5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane
PubChem CID125140173
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name(5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane
SMILESCOc1ccc(CN2C[C@@H](C)O[C@@]3(CCOC3)C2)cc1Cl
InChIInChI=1S/C16H22ClNO3/c1-12-8-18(10-16(21-12)5-6-20-11-16)9-13-3-4-15(19-2)14(17)7-13/h3-4,7,12H,5-6,8-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyKHQUGZFXHNGOBZ-WBMJQRKESA-N
XLogP2.73
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of (5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane (CID 125140173) is (5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for (5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane is COc1ccc(CN2C[C@@H](C)O[C@@]3(CCOC3)C2)cc1Cl.
What is the InChIKey of (5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane?
The InChIKey is KHQUGZFXHNGOBZ-WBMJQRKESA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-12-8-18(10-16(21-12)5-6-20-11-16)9-13-3-4-15(19-2)14(17)7-13/h3-4,7,12H,5-6,8-11H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of (5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane?
(5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane has a molecular weight of 311.81 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-9-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 125140173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).