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

C46H51N5O4 — CID 155058958

IUPAC2-[2-[2-[2-[2-(dimethylamino)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethyl-N-phenylpyrrole-1-carboxamide
SMILESCc1c(C)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccccc2OCCN(C)C)CC3)n(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C46H51N5O4/c1-30-24-34-14-10-11-16-37(34)29-50(30)45(53)41-26-38-28-49(43(52)27-36-15-12-13-19-42(36)55-23-22-48(5)6)21-20-35(38)25-40(41)44-32(3)31(2)33(4)51(44)46(54)47-39-17-8-7-9-18-39/h7-19,25-26,30H,20-24,27-29H2,1-6H3,(H,47,54)/t30-/m1/s1
InChIKeyHKIKNICKGYYZFQ-SSEXGKCCSA-N
MW737.95 g/mol
LogP7.82
Rot. Bonds9

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

2-[2-[2-[2-[2-(dimethylamino)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethyl-N-phenylpyrrole-1-carboxamide (PubChem CID 155058958) has the molecular formula C46H51N5O4 and a molecular weight of 737.95 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(dimethylamino)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethyl-N-phenylpyrrole-1-carboxamide.

Molecular Properties

Compound Name2-[2-[2-[2-[2-(dimethylamino)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethyl-N-phenylpyrrole-1-carboxamide
PubChem CID155058958
Molecular FormulaC46H51N5O4
Molecular Weight737.95 g/mol
Exact Mass737.39
IUPAC Name2-[2-[2-[2-[2-(dimethylamino)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethyl-N-phenylpyrrole-1-carboxamide
SMILESCc1c(C)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccccc2OCCN(C)C)CC3)n(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C46H51N5O4/c1-30-24-34-14-10-11-16-37(34)29-50(30)45(53)41-26-38-28-49(43(52)27-36-15-12-13-19-42(36)55-23-22-48(5)6)21-20-35(38)25-40(41)44-32(3)31(2)33(4)51(44)46(54)47-39-17-8-7-9-18-39/h7-19,25-26,30H,20-24,27-29H2,1-6H3,(H,47,54)/t30-/m1/s1
InChIKeyHKIKNICKGYYZFQ-SSEXGKCCSA-N
XLogP7.82
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.95
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-[2-[2-(dimethylamino)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethyl-N-phenylpyrrole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(dimethylamino)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethyl-N-phenylpyrrole-1-carboxamide?
The IUPAC name of 2-[2-[2-[2-[2-(dimethylamino)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethyl-N-phenylpyrrole-1-carboxamide (CID 155058958) is 2-[2-[2-[2-[2-(dimethylamino)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethyl-N-phenylpyrrole-1-carboxamide.
What is the SMILES notation for 2-[2-[2-[2-[2-(dimethylamino)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethyl-N-phenylpyrrole-1-carboxamide?
The canonical SMILES for 2-[2-[2-[2-[2-(dimethylamino)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethyl-N-phenylpyrrole-1-carboxamide is Cc1c(C)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccccc2OCCN(C)C)CC3)n(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of 2-[2-[2-[2-[2-(dimethylamino)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethyl-N-phenylpyrrole-1-carboxamide?
The InChIKey is HKIKNICKGYYZFQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C46H51N5O4/c1-30-24-34-14-10-11-16-37(34)29-50(30)45(53)41-26-38-28-49(43(52)27-36-15-12-13-19-42(36)55-23-22-48(5)6)21-20-35(38)25-40(41)44-32(3)31(2)33(4)51(44)46(54)47-39-17-8-7-9-18-39/h7-19,25-26,30H,20-24,27-29H2,1-6H3,(H,47,54)/t30-/m1/s1.
What are the key properties of 2-[2-[2-[2-[2-(dimethylamino)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethyl-N-phenylpyrrole-1-carboxamide?
2-[2-[2-[2-[2-(dimethylamino)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethyl-N-phenylpyrrole-1-carboxamide has a molecular weight of 737.95 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-(dimethylamino)ethoxy]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethyl-N-phenylpyrrole-1-carboxamide is sourced from PubChem (CID 155058958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).