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

C33H30ClN5O3 — CID 10864799

IUPAC[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl quinoline-4-carboxylate
SMILESO=C(CN1CCCCC1)Nc1cc(COC(=O)c2ccnc3ccccc23)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C33H30ClN5O3/c34-23-8-9-28-30(11-13-36-31(28)18-23)37-24-16-22(17-25(19-24)38-32(40)20-39-14-4-1-5-15-39)21-42-33(41)27-10-12-35-29-7-3-2-6-26(27)29/h2-3,6-13,16-19H,1,4-5,14-15,20-21H2,(H,36,37)(H,38,40)
InChIKeyAYYJRKHLKVWBKT-UHFFFAOYSA-N
MW580.09 g/mol
LogP6.96
Rot. Bonds8

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

[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl quinoline-4-carboxylate (PubChem CID 10864799) has the molecular formula C33H30ClN5O3 and a molecular weight of 580.09 g/mol. Its IUPAC name is [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl quinoline-4-carboxylate.

Molecular Properties

Compound Name[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl quinoline-4-carboxylate
PubChem CID10864799
Molecular FormulaC33H30ClN5O3
Molecular Weight580.09 g/mol
Exact Mass579.20
IUPAC Name[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl quinoline-4-carboxylate
SMILESO=C(CN1CCCCC1)Nc1cc(COC(=O)c2ccnc3ccccc23)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C33H30ClN5O3/c34-23-8-9-28-30(11-13-36-31(28)18-23)37-24-16-22(17-25(19-24)38-32(40)20-39-14-4-1-5-15-39)21-42-33(41)27-10-12-35-29-7-3-2-6-26(27)29/h2-3,6-13,16-19H,1,4-5,14-15,20-21H2,(H,36,37)(H,38,40)
InChIKeyAYYJRKHLKVWBKT-UHFFFAOYSA-N
XLogP6.96
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.09
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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 quinoline-4-carboxylate?
The IUPAC name of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl quinoline-4-carboxylate (CID 10864799) is [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl quinoline-4-carboxylate.
What is the SMILES notation for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl quinoline-4-carboxylate?
The canonical SMILES for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl quinoline-4-carboxylate is O=C(CN1CCCCC1)Nc1cc(COC(=O)c2ccnc3ccccc23)cc(Nc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl quinoline-4-carboxylate?
The InChIKey is AYYJRKHLKVWBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN5O3/c34-23-8-9-28-30(11-13-36-31(28)18-23)37-24-16-22(17-25(19-24)38-32(40)20-39-14-4-1-5-15-39)21-42-33(41)27-10-12-35-29-7-3-2-6-26(27)29/h2-3,6-13,16-19H,1,4-5,14-15,20-21H2,(H,36,37)(H,38,40).
What are the key properties of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl quinoline-4-carboxylate?
[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl quinoline-4-carboxylate has a molecular weight of 580.09 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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 quinoline-4-carboxylate is sourced from PubChem (CID 10864799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).