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

C33H39N3O3 — CID 118918009

IUPAC5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)NC(C)C(C)C)C3)c1
InChIInChI=1S/C33H39N3O3/c1-21(2)22(3)35-33(38)36-16-15-28-27(24-11-8-12-26(17-24)39-4)14-13-25(31(28)20-36)19-34-32(37)30-18-29(30)23-9-6-5-7-10-23/h5-14,17,21-22,29-30H,15-16,18-20H2,1-4H3,(H,34,37)(H,35,38)/t22?,29-,30+/m0/s1
InChIKeyJFYPROSWWXKIBX-CTIJWOEKSA-N
MW525.69 g/mol
LogP5.89
Rot. Bonds8

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

5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118918009) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID118918009
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Name5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)NC(C)C(C)C)C3)c1
InChIInChI=1S/C33H39N3O3/c1-21(2)22(3)35-33(38)36-16-15-28-27(24-11-8-12-26(17-24)39-4)14-13-25(31(28)20-36)19-34-32(37)30-18-29(30)23-9-6-5-7-10-23/h5-14,17,21-22,29-30H,15-16,18-20H2,1-4H3,(H,34,37)(H,35,38)/t22?,29-,30+/m0/s1
InChIKeyJFYPROSWWXKIBX-CTIJWOEKSA-N
XLogP5.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118918009) is 5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)NC(C)C(C)C)C3)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is JFYPROSWWXKIBX-CTIJWOEKSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-21(2)22(3)35-33(38)36-16-15-28-27(24-11-8-12-26(17-24)39-4)14-13-25(31(28)20-36)19-34-32(37)30-18-29(30)23-9-6-5-7-10-23/h5-14,17,21-22,29-30H,15-16,18-20H2,1-4H3,(H,34,37)(H,35,38)/t22?,29-,30+/m0/s1.
What are the key properties of 5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 525.69 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118918009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).