3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C31H34N6O2 — CID 163291024

IUPAC3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cccc(C(=O)NCCN5CCCC5)c4)cc3n1)CNCC2
InChIInChI=1S/C31H34N6O2/c1-39-29-18-23-9-10-32-19-26(23)17-28(29)36-31-34-20-25-8-7-22(16-27(25)35-31)21-5-4-6-24(15-21)30(38)33-11-14-37-12-2-3-13-37/h4-8,15-18,20,32H,2-3,9-14,19H2,1H3,(H,33,38)(H,34,35,36)
InChIKeyVYADDHMDYPUNAW-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.52
Rot. Bonds8

About 3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide

3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 163291024) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID163291024
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cccc(C(=O)NCCN5CCCC5)c4)cc3n1)CNCC2
InChIInChI=1S/C31H34N6O2/c1-39-29-18-23-9-10-32-19-26(23)17-28(29)36-31-34-20-25-8-7-22(16-27(25)35-31)21-5-4-6-24(15-21)30(38)33-11-14-37-12-2-3-13-37/h4-8,15-18,20,32H,2-3,9-14,19H2,1H3,(H,33,38)(H,34,35,36)
InChIKeyVYADDHMDYPUNAW-UHFFFAOYSA-N
XLogP4.52
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 163291024) is 3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is COc1cc2c(cc1Nc1ncc3ccc(-c4cccc(C(=O)NCCN5CCCC5)c4)cc3n1)CNCC2.
What is the InChIKey of 3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is VYADDHMDYPUNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-39-29-18-23-9-10-32-19-26(23)17-28(29)36-31-34-20-25-8-7-22(16-27(25)35-31)21-5-4-6-24(15-21)30(38)33-11-14-37-12-2-3-13-37/h4-8,15-18,20,32H,2-3,9-14,19H2,1H3,(H,33,38)(H,34,35,36).
What are the key properties of 3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 522.65 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 163291024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).