[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl benzoate

C30H29ClN4O3 — CID 11114137

IUPAC[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl benzoate
SMILESO=C(CN1CCCCC1)Nc1cc(COC(=O)c2ccccc2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C30H29ClN4O3/c31-23-9-10-26-27(11-12-32-28(26)17-23)33-24-15-21(20-38-30(37)22-7-3-1-4-8-22)16-25(18-24)34-29(36)19-35-13-5-2-6-14-35/h1,3-4,7-12,15-18H,2,5-6,13-14,19-20H2,(H,32,33)(H,34,36)
InChIKeyWKFUGSCWMWHPNQ-UHFFFAOYSA-N
MW529.04 g/mol
LogP6.41
Rot. Bonds8

About [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl benzoate

[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl benzoate (PubChem CID 11114137) has the molecular formula C30H29ClN4O3 and a molecular weight of 529.04 g/mol. Its IUPAC name is [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl benzoate.

Molecular Properties

Compound Name[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl benzoate
PubChem CID11114137
Molecular FormulaC30H29ClN4O3
Molecular Weight529.04 g/mol
Exact Mass528.19
IUPAC Name[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl benzoate
SMILESO=C(CN1CCCCC1)Nc1cc(COC(=O)c2ccccc2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C30H29ClN4O3/c31-23-9-10-26-27(11-12-32-28(26)17-23)33-24-15-21(20-38-30(37)22-7-3-1-4-8-22)16-25(18-24)34-29(36)19-35-13-5-2-6-14-35/h1,3-4,7-12,15-18H,2,5-6,13-14,19-20H2,(H,32,33)(H,34,36)
InChIKeyWKFUGSCWMWHPNQ-UHFFFAOYSA-N
XLogP6.41
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 56.41
H-Bond Donors ≤ 52
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]phenyl]methyl benzoate?
The IUPAC name of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl benzoate (CID 11114137) is [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl benzoate.
What is the SMILES notation for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl benzoate?
The canonical SMILES for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl benzoate is O=C(CN1CCCCC1)Nc1cc(COC(=O)c2ccccc2)cc(Nc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl benzoate?
The InChIKey is WKFUGSCWMWHPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3/c31-23-9-10-26-27(11-12-32-28(26)17-23)33-24-15-21(20-38-30(37)22-7-3-1-4-8-22)16-25(18-24)34-29(36)19-35-13-5-2-6-14-35/h1,3-4,7-12,15-18H,2,5-6,13-14,19-20H2,(H,32,33)(H,34,36).
What are the key properties of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl benzoate?
[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl benzoate has a molecular weight of 529.04 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 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]phenyl]methyl benzoate is sourced from PubChem (CID 11114137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).