3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C29H35ClN6O2 — CID 25146413

IUPAC3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(CN1CCCCC1)Nc1cc(Nc2ccnc3cc(Cl)ccc23)cc(C(=O)NCCN2CCCC2)c1
InChIInChI=1S/C29H35ClN6O2/c30-22-6-7-25-26(8-9-31-27(25)18-22)33-23-16-21(29(38)32-10-15-35-11-4-5-12-35)17-24(19-23)34-28(37)20-36-13-2-1-3-14-36/h6-9,16-19H,1-5,10-15,20H2,(H,31,33)(H,32,38)(H,34,37)
InChIKeyDOSDPMXDSKRFTI-UHFFFAOYSA-N
MW535.09 g/mol
LogP4.88
Rot. Bonds9

About 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 25146413) has the molecular formula C29H35ClN6O2 and a molecular weight of 535.09 g/mol. Its IUPAC name is 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID25146413
Molecular FormulaC29H35ClN6O2
Molecular Weight535.09 g/mol
Exact Mass534.25
IUPAC Name3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(CN1CCCCC1)Nc1cc(Nc2ccnc3cc(Cl)ccc23)cc(C(=O)NCCN2CCCC2)c1
InChIInChI=1S/C29H35ClN6O2/c30-22-6-7-25-26(8-9-31-27(25)18-22)33-23-16-21(29(38)32-10-15-35-11-4-5-12-35)17-24(19-23)34-28(37)20-36-13-2-1-3-14-36/h6-9,16-19H,1-5,10-15,20H2,(H,31,33)(H,32,38)(H,34,37)
InChIKeyDOSDPMXDSKRFTI-UHFFFAOYSA-N
XLogP4.88
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 25146413) is 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(CN1CCCCC1)Nc1cc(Nc2ccnc3cc(Cl)ccc23)cc(C(=O)NCCN2CCCC2)c1.
What is the InChIKey of 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is DOSDPMXDSKRFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O2/c30-22-6-7-25-26(8-9-31-27(25)18-22)33-23-16-21(29(38)32-10-15-35-11-4-5-12-35)17-24(19-23)34-28(37)20-36-13-2-1-3-14-36/h6-9,16-19H,1-5,10-15,20H2,(H,31,33)(H,32,38)(H,34,37).
What are the key properties of 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 535.09 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 25146413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).