(10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C25H28ClN3O2 — CID 95063404

IUPAC(10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCC[C@@H]1Cn2c(C(=O)NCCCN3CCc4ccccc4C3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C25H28ClN3O2/c1-2-19-16-29-22(14-20-21(26)8-9-23(31-19)24(20)29)25(30)27-11-5-12-28-13-10-17-6-3-4-7-18(17)15-28/h3-4,6-9,14,19H,2,5,10-13,15-16H2,1H3,(H,27,30)/t19-/m1/s1
InChIKeyRWFLADQTQFJCGS-LJQANCHMSA-N
MW437.97 g/mol
LogP4.64
Rot. Bonds6

About (10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

(10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 95063404) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is (10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound Name(10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID95063404
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name(10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCC[C@@H]1Cn2c(C(=O)NCCCN3CCc4ccccc4C3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C25H28ClN3O2/c1-2-19-16-29-22(14-20-21(26)8-9-23(31-19)24(20)29)25(30)27-11-5-12-28-13-10-17-6-3-4-7-18(17)15-28/h3-4,6-9,14,19H,2,5,10-13,15-16H2,1H3,(H,27,30)/t19-/m1/s1
InChIKeyRWFLADQTQFJCGS-LJQANCHMSA-N
XLogP4.64
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The IUPAC name of (10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 95063404) is (10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.
What is the SMILES notation for (10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The canonical SMILES for (10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is CC[C@@H]1Cn2c(C(=O)NCCCN3CCc4ccccc4C3)cc3c(Cl)ccc(c32)O1.
What is the InChIKey of (10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The InChIKey is RWFLADQTQFJCGS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-2-19-16-29-22(14-20-21(26)8-9-23(31-19)24(20)29)25(30)27-11-5-12-28-13-10-17-6-3-4-7-18(17)15-28/h3-4,6-9,14,19H,2,5,10-13,15-16H2,1H3,(H,27,30)/t19-/m1/s1.
What are the key properties of (10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
(10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 437.97 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 95063404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).