[2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C46H47N5O4 — CID 121453532

IUPAC[2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccccc2C#CCN(C)C)CC3)n1C
InChIInChI=1S/C46H47N5O4/c1-31-25-34-16-10-11-17-36(34)30-51(31)45(53)41-27-37-29-50(46(54)55-43-21-13-12-15-33(43)18-14-23-47(3)4)24-22-35(37)26-40(41)42-28-39(32(2)48(42)5)44(52)49(6)38-19-8-7-9-20-38/h7-13,15-17,19-21,26-28,31H,22-25,29-30H2,1-6H3/t31-/m1/s1
InChIKeyLEHJZEHMCQEMFE-WJOKGBTCSA-N
MW733.91 g/mol
LogP7.33
Rot. Bonds6

About [2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

[2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453532) has the molecular formula C46H47N5O4 and a molecular weight of 733.91 g/mol. Its IUPAC name is [2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121453532
Molecular FormulaC46H47N5O4
Molecular Weight733.91 g/mol
Exact Mass733.36
IUPAC Name[2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccccc2C#CCN(C)C)CC3)n1C
InChIInChI=1S/C46H47N5O4/c1-31-25-34-16-10-11-17-36(34)30-51(31)45(53)41-27-37-29-50(46(54)55-43-21-13-12-15-33(43)18-14-23-47(3)4)24-22-35(37)26-40(41)42-28-39(32(2)48(42)5)44(52)49(6)38-19-8-7-9-20-38/h7-13,15-17,19-21,26-28,31H,22-25,29-30H2,1-6H3/t31-/m1/s1
InChIKeyLEHJZEHMCQEMFE-WJOKGBTCSA-N
XLogP7.33
TPSA78.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.91
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453532) is [2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccccc2C#CCN(C)C)CC3)n1C.
What is the InChIKey of [2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LEHJZEHMCQEMFE-WJOKGBTCSA-N. The full InChI is InChI=1S/C46H47N5O4/c1-31-25-34-16-10-11-17-36(34)30-51(31)45(53)41-27-37-29-50(46(54)55-43-21-13-12-15-33(43)18-14-23-47(3)4)24-22-35(37)26-40(41)42-28-39(32(2)48(42)5)44(52)49(6)38-19-8-7-9-20-38/h7-13,15-17,19-21,26-28,31H,22-25,29-30H2,1-6H3/t31-/m1/s1.
What are the key properties of [2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 733.91 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylamino)prop-1-ynyl]phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).