N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride

C43H42ClN5O6 — CID 121362862

About N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride

N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride (PubChem CID 121362862) has the molecular formula C43H42ClN5O6 and a molecular weight of 760.29 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride
• PubChem CID: 121362862
• Molecular Formula: C43H42ClN5O6
• Molecular Weight: 760.29 g/mol
• Exact Mass: 759.28
• IUPAC Name: N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride
• SMILES: Cc1cc(C(=O)N(c2ccc(O)cc2)c2ccc3c(ccn3C)c2)cn1-c1cc2c(cc1C(=O)N1Cc3ccccc3C[C@H]1CN1CCOCC1)OCO2.Cl
• InChI: InChI=1S/C43H41N5O6.ClH/c1-28-19-32(42(50)48(33-7-10-36(49)11-8-33)34-9-12-38-30(21-34)13-14-44(38)2)25-46(28)39-23-41-40(53-27-54-41)22-37(39)43(51)47-24-31-6-4-3-5-29(31)20-35(47)26-45-15-17-52-18-16-45;/h3-14,19,21-23,25,35,49H,15-18,20,24,26-27H2,1-2H3;1H/t35-;/m0./s1
• InChIKey: PPQGUUHPMXKPJF-XLQCLRHOSA-N
• XLogP: 7.01
• TPSA: 101.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.29
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride?

The IUPAC name of N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride (CID 121362862) is N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride.

What is the SMILES notation for N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride?

The canonical SMILES for N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride is Cc1cc(C(=O)N(c2ccc(O)cc2)c2ccc3c(ccn3C)c2)cn1-c1cc2c(cc1C(=O)N1Cc3ccccc3C[C@H]1CN1CCOCC1)OCO2.Cl.

What is the InChIKey of N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride?

The InChIKey is PPQGUUHPMXKPJF-XLQCLRHOSA-N. The full InChI is InChI=1S/C43H41N5O6.ClH/c1-28-19-32(42(50)48(33-7-10-36(49)11-8-33)34-9-12-38-30(21-34)13-14-44(38)2)25-46(28)39-23-41-40(53-27-54-41)22-37(39)43(51)47-24-31-6-4-3-5-29(31)20-35(47)26-45-15-17-52-18-16-45;/h3-14,19,21-23,25,35,49H,15-18,20,24,26-27H2,1-2H3;1H/t35-;/m0./s1.

What are the key properties of N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride?

N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride has a molecular weight of 760.29 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 121362862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).