5-[2-[2-[3-[3-(dimethylamino)prop-1-ynyl]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

About 5-[2-[2-[3-[3-(dimethylamino)prop-1-ynyl]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-[3-(dimethylamino)prop-1-ynyl]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 121453543) has the molecular formula C47H49N5O3 and a molecular weight of 731.94 g/mol. Its IUPAC name is 5-[2-[2-[3-[3-(dimethylamino)prop-1-ynyl]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 Name	5-[2-[2-[3-[3-(dimethylamino)prop-1-ynyl]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	121453543
Molecular Formula	C47H49N5O3
Molecular Weight	731.94 g/mol
Exact Mass	731.38
IUPAC Name	5-[2-[2-[3-[3-(dimethylamino)prop-1-ynyl]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
SMILES	Cc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2cccc(C#CCN(C)C)c2)CC3)n1C
InChI	InChI=1S/C47H49N5O3/c1-32-24-36-17-10-11-18-38(36)31-52(32)47(55)43-28-39-30-51(45(53)26-35-15-12-14-34(25-35)16-13-22-48(3)4)23-21-37(39)27-42(43)44-29-41(33(2)49(44)5)46(54)50(6)40-19-8-7-9-20-40/h7-12,14-15,17-20,25,27-29,32H,21-24,26,30-31H2,1-6H3/t32-/m1/s1
InChIKey	LAOXSJIHKNIPSD-JGCGQSQUSA-N
XLogP	6.90
TPSA	69.10 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.94
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[3-[3-(dimethylamino)prop-1-ynyl]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-[3-(dimethylamino)prop-1-ynyl]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 121453543) is 5-[2-[2-[3-[3-(dimethylamino)prop-1-ynyl]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-[3-(dimethylamino)prop-1-ynyl]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-[3-(dimethylamino)prop-1-ynyl]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(C#CCN(C)C)c2)CC3)n1C.

What is the InChIKey of 5-[2-[2-[3-[3-(dimethylamino)prop-1-ynyl]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 LAOXSJIHKNIPSD-JGCGQSQUSA-N. The full InChI is InChI=1S/C47H49N5O3/c1-32-24-36-17-10-11-18-38(36)31-52(32)47(55)43-28-39-30-51(45(53)26-35-15-12-14-34(25-35)16-13-22-48(3)4)23-21-37(39)27-42(43)44-29-41(33(2)49(44)5)46(54)50(6)40-19-8-7-9-20-40/h7-12,14-15,17-20,25,27-29,32H,21-24,26,30-31H2,1-6H3/t32-/m1/s1.

What are the key properties of 5-[2-[2-[3-[3-(dimethylamino)prop-1-ynyl]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-[3-(dimethylamino)prop-1-ynyl]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 731.94 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[3-[3-(dimethylamino)prop-1-ynyl]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 121453543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).