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

C33H32N4O3 — CID 118928300

IUPAC5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)Nc2cccnc2)C3)c1
InChIInChI=1S/C33H32N4O3/c1-40-26-11-5-9-23(17-26)27-13-12-24(19-35-32(38)30-18-29(30)22-7-3-2-4-8-22)31-21-37(16-14-28(27)31)33(39)36-25-10-6-15-34-20-25/h2-13,15,17,20,29-30H,14,16,18-19,21H2,1H3,(H,35,38)(H,36,39)/t29-,30+/m0/s1
InChIKeyQLVDBEQFUKSXTK-XZWHSSHBSA-N
MW532.64 g/mol
LogP5.77
Rot. Bonds7

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

5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118928300) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID118928300
Molecular FormulaC33H32N4O3
Molecular Weight532.64 g/mol
Exact Mass532.25
IUPAC Name5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)Nc2cccnc2)C3)c1
InChIInChI=1S/C33H32N4O3/c1-40-26-11-5-9-23(17-26)27-13-12-24(19-35-32(38)30-18-29(30)22-7-3-2-4-8-22)31-21-37(16-14-28(27)31)33(39)36-25-10-6-15-34-20-25/h2-13,15,17,20,29-30H,14,16,18-19,21H2,1H3,(H,35,38)(H,36,39)/t29-,30+/m0/s1
InChIKeyQLVDBEQFUKSXTK-XZWHSSHBSA-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

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

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Related Compounds

US9828369, Example 100
CID 118916631
N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-oxo-5H-benzo[c][1,7]naphthyridine-8-carboxamide
CID 121363732
1-(Isoquinolin-5-yl)-3-(6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl)urea
CID 10320921
trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 11892264
3,4-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)benzamide
CID 14570093
trans-(1R,2R)-N-[[5-(3-methoxyphenyl)quinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 127035949
US9828369, Example 126
CID 118916539
US9828369, Example 151
CID 118916541
US9828369, Example 46
CID 118916542
US9828369, Example 59
CID 118916552
US9828369, Example 149
CID 118916572
US9828369, Example 145
CID 118916586

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118928300) is 5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)Nc2cccnc2)C3)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is QLVDBEQFUKSXTK-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H32N4O3/c1-40-26-11-5-9-23(17-26)27-13-12-24(19-35-32(38)30-18-29(30)22-7-3-2-4-8-22)31-21-37(16-14-28(27)31)33(39)36-25-10-6-15-34-20-25/h2-13,15,17,20,29-30H,14,16,18-19,21H2,1H3,(H,35,38)(H,36,39)/t29-,30+/m0/s1.
What are the key properties of 5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-3-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-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118928300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).