2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C27H35N3O3 — CID 45489170

IUPAC2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)NCCN(C)C)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C27H35N3O3/c1-29(2)18-17-28-26(31)24-22-11-7-8-12-23(22)27(32)30(20-9-5-4-6-10-20)25(24)19-13-15-21(33-3)16-14-19/h7-8,11-16,20,24-25H,4-6,9-10,17-18H2,1-3H3,(H,28,31)
InChIKeyUWUUTKKGLWWIFR-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.99
Rot. Bonds7

About 2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 45489170) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID45489170
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)NCCN(C)C)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C27H35N3O3/c1-29(2)18-17-28-26(31)24-22-11-7-8-12-23(22)27(32)30(20-9-5-4-6-10-20)25(24)19-13-15-21(33-3)16-14-19/h7-8,11-16,20,24-25H,4-6,9-10,17-18H2,1-3H3,(H,28,31)
InChIKeyUWUUTKKGLWWIFR-UHFFFAOYSA-N
XLogP3.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methoxy-benzyl)-4H-isoquinoline-1,3-dione
CID 1475552
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methoxybenzamide hydrochloride
CID 14783871
2-cyclohexyl-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide
CID 22334090
Act-335827
CID 54765113
Sicdvfqigzixso-uhfffaoysa-
CID 10759138
YM-758
CID 9894205
N-[2-(Diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 4617502
N-(9-Benzyl-9-aza-bicyclo[3.3.1]non-3-yl)-4-methoxy-benzamide
CID 3218086
N-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide
CID 162669420
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methoxybenzamide
CID 2576233
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 16288533
N-{[1-(2-methoxybenzyl)piperidin-3-yl]methyl}-1-naphthamide
CID 23723659

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 45489170) is 2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)NCCN(C)C)c3ccccc3C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of 2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is UWUUTKKGLWWIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-29(2)18-17-28-26(31)24-22-11-7-8-12-23(22)27(32)30(20-9-5-4-6-10-20)25(24)19-13-15-21(33-3)16-14-19/h7-8,11-16,20,24-25H,4-6,9-10,17-18H2,1-3H3,(H,28,31).
What are the key properties of 2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 45489170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).