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

C37H35FN4O3 — CID 90646135

IUPAC1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluorophenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(c2ccccc2)c2ccc(O)cc2)cn1-c1cc(F)ccc1C(=O)N1Cc2ccccc2C[C@H]1CN(C)C
InChIInChI=1S/C37H35FN4O3/c1-25-19-28(36(44)42(30-11-5-4-6-12-30)31-14-16-33(43)17-15-31)23-40(25)35-21-29(38)13-18-34(35)37(45)41-22-27-10-8-7-9-26(27)20-32(41)24-39(2)3/h4-19,21,23,32,43H,20,22,24H2,1-3H3/t32-/m0/s1
InChIKeyMXXVYYOXYYOVFH-YTTGMZPUSA-N
MW602.71 g/mol
LogP6.74
Rot. Bonds7

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

1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluorophenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide (PubChem CID 90646135) has the molecular formula C37H35FN4O3 and a molecular weight of 602.71 g/mol. Its IUPAC name is 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluorophenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluorophenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide
PubChem CID90646135
Molecular FormulaC37H35FN4O3
Molecular Weight602.71 g/mol
Exact Mass602.27
IUPAC Name1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluorophenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(c2ccccc2)c2ccc(O)cc2)cn1-c1cc(F)ccc1C(=O)N1Cc2ccccc2C[C@H]1CN(C)C
InChIInChI=1S/C37H35FN4O3/c1-25-19-28(36(44)42(30-11-5-4-6-12-30)31-14-16-33(43)17-15-31)23-40(25)35-21-29(38)13-18-34(35)37(45)41-22-27-10-8-7-9-26(27)20-32(41)24-39(2)3/h4-19,21,23,32,43H,20,22,24H2,1-3H3/t32-/m0/s1
InChIKeyMXXVYYOXYYOVFH-YTTGMZPUSA-N
XLogP6.74
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluorophenyl]-N-(4-hydroxyphenyl)-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]-5-fluorophenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluorophenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide (CID 90646135) is 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluorophenyl]-N-(4-hydroxyphenyl)-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]-5-fluorophenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluorophenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide is Cc1cc(C(=O)N(c2ccccc2)c2ccc(O)cc2)cn1-c1cc(F)ccc1C(=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]-5-fluorophenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide?
The InChIKey is MXXVYYOXYYOVFH-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H35FN4O3/c1-25-19-28(36(44)42(30-11-5-4-6-12-30)31-14-16-33(43)17-15-31)23-40(25)35-21-29(38)13-18-34(35)37(45)41-22-27-10-8-7-9-26(27)20-32(41)24-39(2)3/h4-19,21,23,32,43H,20,22,24H2,1-3H3/t32-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluorophenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide?
1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluorophenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide has a molecular weight of 602.71 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-5-fluorophenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 90646135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).