[(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone

C27H40N2O3 — CID 175840059

IUPAC[(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
SMILESCCC1CCC(C[C@@H](O)[C@@H]2Cc3cccc(C(=O)N4C5CCCC4COC5)c3CN2)CC1
InChIInChI=1S/C27H40N2O3/c1-2-18-9-11-19(12-10-18)13-26(30)25-14-20-5-3-8-23(24(20)15-28-25)27(31)29-21-6-4-7-22(29)17-32-16-21/h3,5,8,18-19,21-22,25-26,28,30H,2,4,6-7,9-17H2,1H3/t18?,19?,21?,22?,25-,26+/m0/s1
InChIKeyPEVJCBCWUCSZLR-JCPZFVJTSA-N
MW440.63 g/mol
LogP4.06
Rot. Bonds5

About [(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone

[(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone (PubChem CID 175840059) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is [(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
PubChem CID175840059
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name[(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
SMILESCCC1CCC(C[C@@H](O)[C@@H]2Cc3cccc(C(=O)N4C5CCCC4COC5)c3CN2)CC1
InChIInChI=1S/C27H40N2O3/c1-2-18-9-11-19(12-10-18)13-26(30)25-14-20-5-3-8-23(24(20)15-28-25)27(31)29-21-6-4-7-22(29)17-32-16-21/h3,5,8,18-19,21-22,25-26,28,30H,2,4,6-7,9-17H2,1H3/t18?,19?,21?,22?,25-,26+/m0/s1
InChIKeyPEVJCBCWUCSZLR-JCPZFVJTSA-N
XLogP4.06
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
The IUPAC name of [(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone (CID 175840059) is [(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone.
What is the SMILES notation for [(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
The canonical SMILES for [(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone is CCC1CCC(C[C@@H](O)[C@@H]2Cc3cccc(C(=O)N4C5CCCC4COC5)c3CN2)CC1.
What is the InChIKey of [(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
The InChIKey is PEVJCBCWUCSZLR-JCPZFVJTSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-2-18-9-11-19(12-10-18)13-26(30)25-14-20-5-3-8-23(24(20)15-28-25)27(31)29-21-6-4-7-22(29)17-32-16-21/h3,5,8,18-19,21-22,25-26,28,30H,2,4,6-7,9-17H2,1H3/t18?,19?,21?,22?,25-,26+/m0/s1.
What are the key properties of [(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
[(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone has a molecular weight of 440.63 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone is sourced from PubChem (CID 175840059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).