5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C33H32N4O3 — CID 118917997

IUPAC5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)Nc2ccncc2)C3)c1
InChIInChI=1S/C33H32N4O3/c1-40-26-9-5-8-23(18-26)27-11-10-24(20-35-32(38)30-19-29(30)22-6-3-2-4-7-22)31-21-37(17-14-28(27)31)33(39)36-25-12-15-34-16-13-25/h2-13,15-16,18,29-30H,14,17,19-21H2,1H3,(H,35,38)(H,34,36,39)
InChIKeyBUHXUUTVXDLVPV-UHFFFAOYSA-N
MW532.64 g/mol
LogP5.77
Rot. Bonds7

About 5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118917997) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID118917997
Molecular FormulaC33H32N4O3
Molecular Weight532.64 g/mol
Exact Mass532.25
IUPAC Name5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)Nc2ccncc2)C3)c1
InChIInChI=1S/C33H32N4O3/c1-40-26-9-5-8-23(18-26)27-11-10-24(20-35-32(38)30-19-29(30)22-6-3-2-4-7-22)31-21-37(17-14-28(27)31)33(39)36-25-12-15-34-16-13-25/h2-13,15-16,18,29-30H,14,17,19-21H2,1H3,(H,35,38)(H,34,36,39)
InChIKeyBUHXUUTVXDLVPV-UHFFFAOYSA-N
XLogP5.77
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118918074
5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118928297
N-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130467189
5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130449113
5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118918009
5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-(2,4,4-trimethylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130448883
trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 130449074
(1S)-N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 118917968
cis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 130448825
trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 130449224
trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 118928346
methyl 3-[2-(2-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 118918077

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118917997) is 5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)Nc2ccncc2)C3)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is BUHXUUTVXDLVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3/c1-40-26-9-5-8-23(18-26)27-11-10-24(20-35-32(38)30-19-29(30)22-6-3-2-4-7-22)31-21-37(17-14-28(27)31)33(39)36-25-12-15-34-16-13-25/h2-13,15-16,18,29-30H,14,17,19-21H2,1H3,(H,35,38)(H,34,36,39).
What are the key properties of 5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 532.64 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118917997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).