1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide

C39H37N5O2 — CID 90645870

IUPAC1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(c2ccccc2)c2ccc3[nH]ccc3c2)cn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN(C)C
InChIInChI=1S/C39H37N5O2/c1-27-21-31(38(45)44(32-13-5-4-6-14-32)33-17-18-36-29(23-33)19-20-40-36)25-42(27)37-16-10-9-15-35(37)39(46)43-24-30-12-8-7-11-28(30)22-34(43)26-41(2)3/h4-21,23,25,34,40H,22,24,26H2,1-3H3/t34-/m0/s1
InChIKeyOSDPXTRDQGJKGA-UMSFTDKQSA-N
MW607.76 g/mol
LogP7.37
Rot. Bonds7

About 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide

1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide (PubChem CID 90645870) has the molecular formula C39H37N5O2 and a molecular weight of 607.76 g/mol. Its IUPAC name is 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide
PubChem CID90645870
Molecular FormulaC39H37N5O2
Molecular Weight607.76 g/mol
Exact Mass607.29
IUPAC Name1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(c2ccccc2)c2ccc3[nH]ccc3c2)cn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN(C)C
InChIInChI=1S/C39H37N5O2/c1-27-21-31(38(45)44(32-13-5-4-6-14-32)33-17-18-36-29(23-33)19-20-40-36)25-42(27)37-16-10-9-15-35(37)39(46)43-24-30-12-8-7-11-28(30)22-34(43)26-41(2)3/h4-21,23,25,34,40H,22,24,26H2,1-3H3/t34-/m0/s1
InChIKeyOSDPXTRDQGJKGA-UMSFTDKQSA-N
XLogP7.37
TPSA64.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide (CID 90645870) is 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide is Cc1cc(C(=O)N(c2ccccc2)c2ccc3[nH]ccc3c2)cn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN(C)C.
What is the InChIKey of 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide?
The InChIKey is OSDPXTRDQGJKGA-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H37N5O2/c1-27-21-31(38(45)44(32-13-5-4-6-14-32)33-17-18-36-29(23-33)19-20-40-36)25-42(27)37-16-10-9-15-35(37)39(46)43-24-30-12-8-7-11-28(30)22-34(43)26-41(2)3/h4-21,23,25,34,40H,22,24,26H2,1-3H3/t34-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide?
1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide has a molecular weight of 607.76 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-5-methyl-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 90645870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).