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

C33H32N4O3 — CID 118918074

IUPAC5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(C(=O)Nc2ccccn2)C3)c1
InChIInChI=1S/C33H32N4O3/c1-40-25-11-7-10-23(18-25)26-14-13-24(20-35-32(38)29-19-28(29)22-8-3-2-4-9-22)30-21-37(17-15-27(26)30)33(39)36-31-12-5-6-16-34-31/h2-14,16,18,28-29H,15,17,19-21H2,1H3,(H,35,38)(H,34,36,39)/t28-,29+/m1/s1
InChIKeyMGKPRYRMFWBOBE-WDYNHAJCSA-N
MW532.64 g/mol
LogP5.77
Rot. Bonds7

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

5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118918074) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID118918074
Molecular FormulaC33H32N4O3
Molecular Weight532.64 g/mol
Exact Mass532.25
IUPAC Name5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(C(=O)Nc2ccccn2)C3)c1
InChIInChI=1S/C33H32N4O3/c1-40-25-11-7-10-23(18-25)26-14-13-24(20-35-32(38)29-19-28(29)22-8-3-2-4-9-22)30-21-37(17-15-27(26)30)33(39)36-31-12-5-6-16-34-31/h2-14,16,18,28-29H,15,17,19-21H2,1H3,(H,35,38)(H,34,36,39)/t28-,29+/m1/s1
InChIKeyMGKPRYRMFWBOBE-WDYNHAJCSA-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-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118928297
5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118917997
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-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118918074) is 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(C(=O)Nc2ccccn2)C3)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MGKPRYRMFWBOBE-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H32N4O3/c1-40-25-11-7-10-23(18-25)26-14-13-24(20-35-32(38)29-19-28(29)22-8-3-2-4-9-22)30-21-37(17-15-27(26)30)33(39)36-31-12-5-6-16-34-31/h2-14,16,18,28-29H,15,17,19-21H2,1H3,(H,35,38)(H,34,36,39)/t28-,29+/m1/s1.
What are the key properties of 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-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-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118918074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).