5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one

C21H26ClN3O3S — CID 147071378

IUPAC5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one
SMILESCOc1nccc(SC2=CC=C(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)CC2=O)c1Cl
InChIInChI=1S/C21H26ClN3O3S/c1-13-19(23)21(12-28-13)6-9-25(10-7-21)14-3-4-16(15(26)11-14)29-17-5-8-24-20(27-2)18(17)22/h3-5,8,13,19H,6-7,9-12,23H2,1-2H3/t13-,19+/m0/s1
InChIKeyBFCSIMUHVGWYNE-ORAYPTAESA-N
MW435.98 g/mol
LogP3.40
Rot. Bonds4

About 5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one

5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one (PubChem CID 147071378) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one
PubChem CID147071378
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one
SMILESCOc1nccc(SC2=CC=C(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)CC2=O)c1Cl
InChIInChI=1S/C21H26ClN3O3S/c1-13-19(23)21(12-28-13)6-9-25(10-7-21)14-3-4-16(15(26)11-14)29-17-5-8-24-20(27-2)18(17)22/h3-5,8,13,19H,6-7,9-12,23H2,1-2H3/t13-,19+/m0/s1
InChIKeyBFCSIMUHVGWYNE-ORAYPTAESA-N
XLogP3.40
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one (CID 147071378) is 5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one is COc1nccc(SC2=CC=C(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)CC2=O)c1Cl.
What is the InChIKey of 5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one?
The InChIKey is BFCSIMUHVGWYNE-ORAYPTAESA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-13-19(23)21(12-28-13)6-9-25(10-7-21)14-3-4-16(15(26)11-14)29-17-5-8-24-20(27-2)18(17)22/h3-5,8,13,19H,6-7,9-12,23H2,1-2H3/t13-,19+/m0/s1.
What are the key properties of 5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one?
5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one has a molecular weight of 435.98 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 147071378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).