(4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

C18H25ClN2O3 — CID 74240403

IUPAC(4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCCOc1c(Cl)cccc1NC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C18H25ClN2O3/c1-2-24-16-14(19)7-5-8-15(16)20-17(22)21-11-10-18(23)9-4-3-6-13(18)12-21/h5,7-8,13,23H,2-4,6,9-12H2,1H3,(H,20,22)/t13-,18-/m0/s1
InChIKeyMVWMBQPQPKETMP-UGSOOPFHSA-N
MW352.86 g/mol
LogP3.90
Rot. Bonds3

About (4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

(4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (PubChem CID 74240403) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is (4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
PubChem CID74240403
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name(4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCCOc1c(Cl)cccc1NC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C18H25ClN2O3/c1-2-24-16-14(19)7-5-8-15(16)20-17(22)21-11-10-18(23)9-4-3-6-13(18)12-21/h5,7-8,13,23H,2-4,6,9-12H2,1H3,(H,20,22)/t13-,18-/m0/s1
InChIKeyMVWMBQPQPKETMP-UGSOOPFHSA-N
XLogP3.90
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide with MolForge

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Related Compounds

(4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 124881963
4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103476
1-(3-chloro-2-ethoxyphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103677
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone
CID 81100147
1-(3-chloro-2-ethoxyphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437655
3-(3-chloro-2-ethoxyphenyl)-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 110903231
N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 86800063
1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078161
N-(3-chloro-2-methoxyphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 86837947
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-3-pyridinyl)methanone
CID 81103131
(4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 124611075
(2R)-N-(3-chloro-2-propan-2-yloxyphenyl)-2-(methoxymethyl)piperidine-1-carboxamide
CID 97436050

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (CID 74240403) is (4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is CCOc1c(Cl)cccc1NC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1.
What is the InChIKey of (4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The InChIKey is MVWMBQPQPKETMP-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-2-24-16-14(19)7-5-8-15(16)20-17(22)21-11-10-18(23)9-4-3-6-13(18)12-21/h5,7-8,13,23H,2-4,6,9-12H2,1H3,(H,20,22)/t13-,18-/m0/s1.
What are the key properties of (4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
(4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide has a molecular weight of 352.86 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is sourced from PubChem (CID 74240403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).