N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide

C34H38ClN7O3 — CID 10886699

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide
SMILESO=C(CN1CCCCC1)Nc1cc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C34H38ClN7O3/c35-27-6-9-31-32(10-11-36-33(31)20-27)37-28-18-26(19-29(21-28)38-34(43)24-39-12-2-1-3-13-39)23-41-16-14-40(15-17-41)22-25-4-7-30(8-5-25)42(44)45/h4-11,18-21H,1-3,12-17,22-24H2,(H,36,37)(H,38,43)
InChIKeyFXRBNKUAMUNYGE-UHFFFAOYSA-N
MW628.18 g/mol
LogP6.28
Rot. Bonds10

About N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide

N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide (PubChem CID 10886699) has the molecular formula C34H38ClN7O3 and a molecular weight of 628.18 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide
PubChem CID10886699
Molecular FormulaC34H38ClN7O3
Molecular Weight628.18 g/mol
Exact Mass627.27
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide
SMILESO=C(CN1CCCCC1)Nc1cc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C34H38ClN7O3/c35-27-6-9-31-32(10-11-36-33(31)20-27)37-28-18-26(19-29(21-28)38-34(43)24-39-12-2-1-3-13-39)23-41-16-14-40(15-17-41)22-25-4-7-30(8-5-25)42(44)45/h4-11,18-21H,1-3,12-17,22-24H2,(H,36,37)(H,38,43)
InChIKeyFXRBNKUAMUNYGE-UHFFFAOYSA-N
XLogP6.28
TPSA106.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.18
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide (CID 10886699) is N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide is O=C(CN1CCCCC1)Nc1cc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc(Nc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide?
The InChIKey is FXRBNKUAMUNYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN7O3/c35-27-6-9-31-32(10-11-36-33(31)20-27)37-28-18-26(19-29(21-28)38-34(43)24-39-12-2-1-3-13-39)23-41-16-14-40(15-17-41)22-25-4-7-30(8-5-25)42(44)45/h4-11,18-21H,1-3,12-17,22-24H2,(H,36,37)(H,38,43).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide?
N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide has a molecular weight of 628.18 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 10886699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).