6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C29H29N3O4 — CID 135637967

IUPAC6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CC(c1cccc3ccccc13)n1cccc1)C(C(N)=O)C2
InChIInChI=1S/C29H29N3O4/c1-35-26-15-20-14-25(29(30)34)32(18-21(20)16-27(26)36-2)28(33)17-24(31-12-5-6-13-31)23-11-7-9-19-8-3-4-10-22(19)23/h3-13,15-16,24-25H,14,17-18H2,1-2H3,(H2,30,34)
InChIKeyNEQDRRWRDDBTKO-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.08
Rot. Bonds7

About 6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 135637967) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID135637967
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CC(c1cccc3ccccc13)n1cccc1)C(C(N)=O)C2
InChIInChI=1S/C29H29N3O4/c1-35-26-15-20-14-25(29(30)34)32(18-21(20)16-27(26)36-2)28(33)17-24(31-12-5-6-13-31)23-11-7-9-19-8-3-4-10-22(19)23/h3-13,15-16,24-25H,14,17-18H2,1-2H3,(H2,30,34)
InChIKeyNEQDRRWRDDBTKO-UHFFFAOYSA-N
XLogP4.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 135637969
(3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9363514
(3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 125432865
methyl 2-[[(3S)-3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl]amino]acetate
CID 125124293
3,4-dimethoxy-N-(2-morpholin-4-yl-2-naphthalen-1-ylethyl)benzamide
CID 16813221
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8786713
(3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one
CID 124875614
(3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935267
2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689882
(3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 86776869
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814980

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 135637967) is 6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cc2c(cc1OC)CN(C(=O)CC(c1cccc3ccccc13)n1cccc1)C(C(N)=O)C2.
What is the InChIKey of 6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is NEQDRRWRDDBTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-35-26-15-20-14-25(29(30)34)32(18-21(20)16-27(26)36-2)28(33)17-24(31-12-5-6-13-31)23-11-7-9-19-8-3-4-10-22(19)23/h3-13,15-16,24-25H,14,17-18H2,1-2H3,(H2,30,34).
What are the key properties of 6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 135637967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).