(1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C40H46N4O6 — CID 101229279

IUPAC(1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H]([C@H]1c3cc(OC)c(OC)cc3CCN1C(=O)N[C@H](C)c1ccccc1)N(C(=O)N[C@H](C)c1ccccc1)CC2
InChIInChI=1S/C40H46N4O6/c1-25(27-13-9-7-10-14-27)41-39(45)43-19-17-29-21-33(47-3)35(49-5)23-31(29)37(43)38-32-24-36(50-6)34(48-4)22-30(32)18-20-44(38)40(46)42-26(2)28-15-11-8-12-16-28/h7-16,21-26,37-38H,17-20H2,1-6H3,(H,41,45)(H,42,46)/t25-,26-,37-,38-/m1/s1
InChIKeySJFKFQMWJVWOTJ-DZDPBTTHSA-N
MW678.83 g/mol
LogP7.16
Rot. Bonds9

About (1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 101229279) has the molecular formula C40H46N4O6 and a molecular weight of 678.83 g/mol. Its IUPAC name is (1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID101229279
Molecular FormulaC40H46N4O6
Molecular Weight678.83 g/mol
Exact Mass678.34
IUPAC Name(1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H]([C@H]1c3cc(OC)c(OC)cc3CCN1C(=O)N[C@H](C)c1ccccc1)N(C(=O)N[C@H](C)c1ccccc1)CC2
InChIInChI=1S/C40H46N4O6/c1-25(27-13-9-7-10-14-27)41-39(45)43-19-17-29-21-33(47-3)35(49-5)23-31(29)37(43)38-32-24-36(50-6)34(48-4)22-30(32)18-20-44(38)40(46)42-26(2)28-15-11-8-12-16-28/h7-16,21-26,37-38H,17-20H2,1-6H3,(H,41,45)(H,42,46)/t25-,26-,37-,38-/m1/s1
InChIKeySJFKFQMWJVWOTJ-DZDPBTTHSA-N
XLogP7.16
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

(1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 14504439
1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 606162
6,7-dimethoxy-N-phenyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110289330
(2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
CID 8016370
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182
(2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid
CID 8016653
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
N-[1-(cyclopropylamino)-3-methyl-1-oxopentan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 73257011
methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate
CID 73256813
(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone
CID 110289323
1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599977

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 101229279) is (1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)[C@H]([C@H]1c3cc(OC)c(OC)cc3CCN1C(=O)N[C@H](C)c1ccccc1)N(C(=O)N[C@H](C)c1ccccc1)CC2.
What is the InChIKey of (1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is SJFKFQMWJVWOTJ-DZDPBTTHSA-N. The full InChI is InChI=1S/C40H46N4O6/c1-25(27-13-9-7-10-14-27)41-39(45)43-19-17-29-21-33(47-3)35(49-5)23-31(29)37(43)38-32-24-36(50-6)34(48-4)22-30(32)18-20-44(38)40(46)42-26(2)28-15-11-8-12-16-28/h7-16,21-26,37-38H,17-20H2,1-6H3,(H,41,45)(H,42,46)/t25-,26-,37-,38-/m1/s1.
What are the key properties of (1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 678.83 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 101229279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).