7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine

C25H26ClN3O2 — CID 87306097

IUPAC7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine
SMILESC#CCOc1cc(CN2CCC(Nc3ccnc4cc(Cl)ccc34)CC2)ccc1OC
InChIInChI=1S/C25H26ClN3O2/c1-3-14-31-25-15-18(4-7-24(25)30-2)17-29-12-9-20(10-13-29)28-22-8-11-27-23-16-19(26)5-6-21(22)23/h1,4-8,11,15-16,20H,9-10,12-14,17H2,2H3,(H,27,28)
InChIKeyDYBBEADIKZHSOK-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.99
Rot. Bonds7

About 7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine

7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine (PubChem CID 87306097) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine
PubChem CID87306097
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine
SMILESC#CCOc1cc(CN2CCC(Nc3ccnc4cc(Cl)ccc34)CC2)ccc1OC
InChIInChI=1S/C25H26ClN3O2/c1-3-14-31-25-15-18(4-7-24(25)30-2)17-29-12-9-20(10-13-29)28-22-8-11-27-23-16-19(26)5-6-21(22)23/h1,4-8,11,15-16,20H,9-10,12-14,17H2,2H3,(H,27,28)
InChIKeyDYBBEADIKZHSOK-UHFFFAOYSA-N
XLogP4.99
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine
CID 67195433
7-chloro-N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]quinolin-4-amine
CID 67195886
N-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7-chloroquinolin-4-amine
CID 67197279
4-N-(7-chloroquinolin-4-yl)-1-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexane-1,4-diamine
CID 70199577
7-chloro-N-(1-propylpiperidin-4-yl)quinolin-4-amine
CID 60667072
7-chloro-N-[(3R)-1-methylpyrrolidin-3-yl]quinolin-4-amine
CID 57199203
N-[1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylpyridin-4-amine
CID 67197649
4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2,3-dimethoxyphenyl)ethyl]cyclohexane-1,4-diamine;dihydrochloride
CID 70203319
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 10131909
4-N-(7-chloroquinolin-4-yl)-1-N-(2-methylpropyl)cyclohexane-1,4-diamine
CID 69198675
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 47054672
1-benzyl-N-(5-chloro-2-ethoxyphenyl)piperidin-4-amine
CID 113232473

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine (CID 87306097) is 7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine is C#CCOc1cc(CN2CCC(Nc3ccnc4cc(Cl)ccc34)CC2)ccc1OC.
What is the InChIKey of 7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine?
The InChIKey is DYBBEADIKZHSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-3-14-31-25-15-18(4-7-24(25)30-2)17-29-12-9-20(10-13-29)28-22-8-11-27-23-16-19(26)5-6-21(22)23/h1,4-8,11,15-16,20H,9-10,12-14,17H2,2H3,(H,27,28).
What are the key properties of 7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine?
7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine has a molecular weight of 435.96 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]quinolin-4-amine is sourced from PubChem (CID 87306097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).