7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine

C32H32ClN5S — CID 68863385

IUPAC7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine
SMILESCN1CC(CCNc2nc(-c3ccc(-c4cccc5cccnc45)s3)nc3cc(Cl)ccc23)C2CCCCC21
InChIInChI=1S/C32H32ClN5S/c1-38-19-21(23-8-2-3-10-27(23)38)15-17-35-31-24-12-11-22(33)18-26(24)36-32(37-31)29-14-13-28(39-29)25-9-4-6-20-7-5-16-34-30(20)25/h4-7,9,11-14,16,18,21,23,27H,2-3,8,10,15,17,19H2,1H3,(H,35,36,37)
InChIKeyUITFRNKXRUOBRE-UHFFFAOYSA-N
MW554.16 g/mol
LogP8.15
Rot. Bonds6

About 7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine

7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine (PubChem CID 68863385) has the molecular formula C32H32ClN5S and a molecular weight of 554.16 g/mol. Its IUPAC name is 7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine
PubChem CID68863385
Molecular FormulaC32H32ClN5S
Molecular Weight554.16 g/mol
Exact Mass553.21
IUPAC Name7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine
SMILESCN1CC(CCNc2nc(-c3ccc(-c4cccc5cccnc45)s3)nc3cc(Cl)ccc23)C2CCCCC21
InChIInChI=1S/C32H32ClN5S/c1-38-19-21(23-8-2-3-10-27(23)38)15-17-35-31-24-12-11-22(33)18-26(24)36-32(37-31)29-14-13-28(39-29)25-9-4-6-20-7-5-16-34-30(20)25/h4-7,9,11-14,16,18,21,23,27H,2-3,8,10,15,17,19H2,1H3,(H,35,36,37)
InChIKeyUITFRNKXRUOBRE-UHFFFAOYSA-N
XLogP8.15
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.16
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine?
The IUPAC name of 7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine (CID 68863385) is 7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine.
What is the SMILES notation for 7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine?
The canonical SMILES for 7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine is CN1CC(CCNc2nc(-c3ccc(-c4cccc5cccnc45)s3)nc3cc(Cl)ccc23)C2CCCCC21.
What is the InChIKey of 7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine?
The InChIKey is UITFRNKXRUOBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5S/c1-38-19-21(23-8-2-3-10-27(23)38)15-17-35-31-24-12-11-22(33)18-26(24)36-32(37-31)29-14-13-28(39-29)25-9-4-6-20-7-5-16-34-30(20)25/h4-7,9,11-14,16,18,21,23,27H,2-3,8,10,15,17,19H2,1H3,(H,35,36,37).
What are the key properties of 7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine?
7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine has a molecular weight of 554.16 g/mol, XLogP of 8.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]-2-(5-quinolin-8-ylthiophen-2-yl)quinazolin-4-amine is sourced from PubChem (CID 68863385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).