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

C46H51N5O3 — CID 121453733

IUPAC5-[2-[2-[3-[2-(dimethylamino)ethyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2cccc(CCN(C)C)c2)CC3)n1C
InChIInChI=1S/C46H51N5O3/c1-31-23-35-15-10-11-16-37(35)30-51(31)46(54)42-27-38-29-50(44(52)25-34-14-12-13-33(24-34)19-21-47(3)4)22-20-36(38)26-41(42)43-28-40(32(2)48(43)5)45(53)49(6)39-17-8-7-9-18-39/h7-18,24,26-28,31H,19-23,25,29-30H2,1-6H3/t31-/m1/s1
InChIKeyVXDCKXYEMWERGG-WJOKGBTCSA-N
MW721.95 g/mol
LogP7.10
Rot. Bonds9

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

5-[2-[2-[3-[2-(dimethylamino)ethyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide (PubChem CID 121453733) has the molecular formula C46H51N5O3 and a molecular weight of 721.95 g/mol. Its IUPAC name is 5-[2-[2-[3-[2-(dimethylamino)ethyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[2-[3-[2-(dimethylamino)ethyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide
PubChem CID121453733
Molecular FormulaC46H51N5O3
Molecular Weight721.95 g/mol
Exact Mass721.40
IUPAC Name5-[2-[2-[3-[2-(dimethylamino)ethyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2cccc(CCN(C)C)c2)CC3)n1C
InChIInChI=1S/C46H51N5O3/c1-31-23-35-15-10-11-16-37(35)30-51(31)46(54)42-27-38-29-50(44(52)25-34-14-12-13-33(24-34)19-21-47(3)4)22-20-36(38)26-41(42)43-28-40(32(2)48(43)5)45(53)49(6)39-17-8-7-9-18-39/h7-18,24,26-28,31H,19-23,25,29-30H2,1-6H3/t31-/m1/s1
InChIKeyVXDCKXYEMWERGG-WJOKGBTCSA-N
XLogP7.10
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.95
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[3-[2-(dimethylamino)ethyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-[2-[3-[2-(dimethylamino)ethyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide (CID 121453733) is 5-[2-[2-[3-[2-(dimethylamino)ethyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[2-[3-[2-(dimethylamino)ethyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[2-[3-[2-(dimethylamino)ethyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2cccc(CCN(C)C)c2)CC3)n1C.
What is the InChIKey of 5-[2-[2-[3-[2-(dimethylamino)ethyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide?
The InChIKey is VXDCKXYEMWERGG-WJOKGBTCSA-N. The full InChI is InChI=1S/C46H51N5O3/c1-31-23-35-15-10-11-16-37(35)30-51(31)46(54)42-27-38-29-50(44(52)25-34-14-12-13-33(24-34)19-21-47(3)4)22-20-36(38)26-41(42)43-28-40(32(2)48(43)5)45(53)49(6)39-17-8-7-9-18-39/h7-18,24,26-28,31H,19-23,25,29-30H2,1-6H3/t31-/m1/s1.
What are the key properties of 5-[2-[2-[3-[2-(dimethylamino)ethyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide?
5-[2-[2-[3-[2-(dimethylamino)ethyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide has a molecular weight of 721.95 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[3-[2-(dimethylamino)ethyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 121453733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).