N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide

C35H35N5O4 — CID 169494256

IUPACN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide
SMILESCOc1ccccc1Nc1ncnc2ccc(-c3ccc(C(=O)NCCN4CCc5cc(OC)c(OC)cc5C4)cc3)cc12
InChIInChI=1S/C35H35N5O4/c1-42-31-7-5-4-6-30(31)39-34-28-18-25(12-13-29(28)37-22-38-34)23-8-10-24(11-9-23)35(41)36-15-17-40-16-14-26-19-32(43-2)33(44-3)20-27(26)21-40/h4-13,18-20,22H,14-17,21H2,1-3H3,(H,36,41)(H,37,38,39)
InChIKeyXQTYXKNKVQNNKB-UHFFFAOYSA-N
MW589.70 g/mol
LogP5.85
Rot. Bonds10

About N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide (PubChem CID 169494256) has the molecular formula C35H35N5O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide
PubChem CID169494256
Molecular FormulaC35H35N5O4
Molecular Weight589.70 g/mol
Exact Mass589.27
IUPAC NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide
SMILESCOc1ccccc1Nc1ncnc2ccc(-c3ccc(C(=O)NCCN4CCc5cc(OC)c(OC)cc5C4)cc3)cc12
InChIInChI=1S/C35H35N5O4/c1-42-31-7-5-4-6-30(31)39-34-28-18-25(12-13-29(28)37-22-38-34)23-8-10-24(11-9-23)35(41)36-15-17-40-16-14-26-19-32(43-2)33(44-3)20-27(26)21-40/h4-13,18-20,22H,14-17,21H2,1-3H3,(H,36,41)(H,37,38,39)
InChIKeyXQTYXKNKVQNNKB-UHFFFAOYSA-N
XLogP5.85
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 44395044
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CID 46945256
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CID 11081103
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CID 14423387
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CID 71738546
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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide?
The IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide (CID 169494256) is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide.
What is the SMILES notation for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide?
The canonical SMILES for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide is COc1ccccc1Nc1ncnc2ccc(-c3ccc(C(=O)NCCN4CCc5cc(OC)c(OC)cc5C4)cc3)cc12.
What is the InChIKey of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide?
The InChIKey is XQTYXKNKVQNNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O4/c1-42-31-7-5-4-6-30(31)39-34-28-18-25(12-13-29(28)37-22-38-34)23-8-10-24(11-9-23)35(41)36-15-17-40-16-14-26-19-32(43-2)33(44-3)20-27(26)21-40/h4-13,18-20,22H,14-17,21H2,1-3H3,(H,36,41)(H,37,38,39).
What are the key properties of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide?
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide has a molecular weight of 589.70 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[4-(2-methoxyanilino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 169494256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).