N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide

C47H52N6O4 — CID 121453313

About N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide

N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (PubChem CID 121453313) has the molecular formula C47H52N6O4 and a molecular weight of 764.97 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
• PubChem CID: 121453313
• Molecular Formula: C47H52N6O4
• Molecular Weight: 764.97 g/mol
• Exact Mass: 764.41
• IUPAC Name: N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(N4CCN(C)CC4)cc2)CC3)n1C
• InChI: InChI=1S/C47H52N6O4/c1-31-24-34-8-6-7-9-36(34)30-53(31)47(57)43-27-37-29-52(45(55)25-33-10-12-39(13-11-33)51-22-20-48(3)21-23-51)19-18-35(37)26-42(43)44-28-41(32(2)49(44)4)46(56)50(5)38-14-16-40(54)17-15-38/h6-17,26-28,31,54H,18-25,29-30H2,1-5H3/t31-/m1/s1
• InChIKey: OYFFPQFAXWAFCW-WJOKGBTCSA-N
• XLogP: 6.45
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.97
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?

The IUPAC name of N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (CID 121453313) is N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide.

What is the SMILES notation for N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?

The canonical SMILES for N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(N4CCN(C)CC4)cc2)CC3)n1C.

What is the InChIKey of N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?

The InChIKey is OYFFPQFAXWAFCW-WJOKGBTCSA-N. The full InChI is InChI=1S/C47H52N6O4/c1-31-24-34-8-6-7-9-36(34)30-53(31)47(57)43-27-37-29-52(45(55)25-33-10-12-39(13-11-33)51-22-20-48(3)21-23-51)19-18-35(37)26-42(43)44-28-41(32(2)49(44)4)46(56)50(5)38-14-16-40(54)17-15-38/h6-17,26-28,31,54H,18-25,29-30H2,1-5H3/t31-/m1/s1.

What are the key properties of N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?

N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide has a molecular weight of 764.97 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 121453313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).