bis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid

C81H83N9O10 — CID 160732877

IUPACbis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(C(=O)c1ccncc1)CC2.COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(C(=O)c1ccncc1)CC2.COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)NCC2.O=C(O)c1ccncc1
InChIInChI=1S/2C27H27N3O3.C21H24N2O2.C6H5NO2/c2*1-32-25-15-19-11-14-30(27(31)18-9-12-28-13-10-18)24(22(19)16-26(25)33-2)8-7-20-17-29-23-6-4-3-5-21(20)23;1-24-20-11-14-9-10-22-19(17(14)12-21(20)25-2)8-7-15-13-23-18-6-4-3-5-16(15)18;8-6(9)5-1-3-7-4-2-5/h2*3-6,9-10,12-13,15-17,24,29H,7-8,11,14H2,1-2H3;3-6,11-13,19,22-23H,7-10H2,1-2H3;1-4H,(H,8,9)
InChIKeyRUONFTBXQZHZCX-UHFFFAOYSA-N
MW1342.61 g/mol
LogP14.69
Rot. Bonds18

About bis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid

bis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid (PubChem CID 160732877) has the molecular formula C81H83N9O10 and a molecular weight of 1342.61 g/mol. Its IUPAC name is bis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid.

Molecular Properties

Compound Namebis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid
PubChem CID160732877
Molecular FormulaC81H83N9O10
Molecular Weight1342.61 g/mol
Exact Mass1341.63
IUPAC Namebis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(C(=O)c1ccncc1)CC2.COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(C(=O)c1ccncc1)CC2.COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)NCC2.O=C(O)c1ccncc1
InChIInChI=1S/2C27H27N3O3.C21H24N2O2.C6H5NO2/c2*1-32-25-15-19-11-14-30(27(31)18-9-12-28-13-10-18)24(22(19)16-26(25)33-2)8-7-20-17-29-23-6-4-3-5-21(20)23;1-24-20-11-14-9-10-22-19(17(14)12-21(20)25-2)8-7-15-13-23-18-6-4-3-5-16(15)18;8-6(9)5-1-3-7-4-2-5/h2*3-6,9-10,12-13,15-17,24,29H,7-8,11,14H2,1-2H3;3-6,11-13,19,22-23H,7-10H2,1-2H3;1-4H,(H,8,9)
InChIKeyRUONFTBXQZHZCX-UHFFFAOYSA-N
XLogP14.69
TPSA231.37 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001342.61
LogP ≤ 514.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze bis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid with MolForge

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Related Compounds

[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
CID 139399440
4-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]butyl]triazol-1-yl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]butanamide
CID 164619996
[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
CID 139399458
N-(4-Hydroxyphenyl)-N-(1H-indol-5-yl)-1-(6-{[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}-1,3-benzodioxol-5-yl)-1H-indole-3-carboxamide
CID 121362875
N-(4-Hydroxyphenyl)-N-(1-methyl-1H-indol-5-yl)-3-{6-[((3S)-3-[(4-methyl-1-piperazinyl)methyl]-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1,3-benzodioxol-5-yl}-5,6,7,8-tetrahydro-1-indolizine carboxamide
CID 138106616
benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
CID 136229212
3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-phenylmethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 71534977
3-(4-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 71537499
3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 71537789
3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-phenylmethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 78102282
3-(4-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 78103224
3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 78103324

Frequently Asked Questions

What is the IUPAC name of bis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid?
The IUPAC name of bis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid (CID 160732877) is bis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid.
What is the SMILES notation for bis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid?
The canonical SMILES for bis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid is COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(C(=O)c1ccncc1)CC2.COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(C(=O)c1ccncc1)CC2.COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)NCC2.O=C(O)c1ccncc1.
What is the InChIKey of bis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid?
The InChIKey is RUONFTBXQZHZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H27N3O3.C21H24N2O2.C6H5NO2/c2*1-32-25-15-19-11-14-30(27(31)18-9-12-28-13-10-18)24(22(19)16-26(25)33-2)8-7-20-17-29-23-6-4-3-5-21(20)23;1-24-20-11-14-9-10-22-19(17(14)12-21(20)25-2)8-7-15-13-23-18-6-4-3-5-16(15)18;8-6(9)5-1-3-7-4-2-5/h2*3-6,9-10,12-13,15-17,24,29H,7-8,11,14H2,1-2H3;3-6,11-13,19,22-23H,7-10H2,1-2H3;1-4H,(H,8,9).
What are the key properties of bis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid?
bis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid has a molecular weight of 1342.61 g/mol, XLogP of 14.69, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis([1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone);1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;pyridine-4-carboxylic acid is sourced from PubChem (CID 160732877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).