4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane

C30H43ClN4O — CID 162520037

IUPAC4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane
SMILESCC.CCC.Oc1c(CN2CCCC2)cc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCCC1
InChIInChI=1S/C25H29ClN4O.C3H8.C2H6/c26-20-5-6-22-23(7-8-27-24(22)15-20)28-21-13-18(16-29-9-1-2-10-29)25(31)19(14-21)17-30-11-3-4-12-30;1-3-2;1-2/h5-8,13-15,31H,1-4,9-12,16-17H2,(H,27,28);3H2,1-2H3;1-2H3
InChIKeyYONKGBKKJAJCDX-UHFFFAOYSA-N
MW511.15 g/mol
LogP7.97
Rot. Bonds6

About 4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane

4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane (PubChem CID 162520037) has the molecular formula C30H43ClN4O and a molecular weight of 511.15 g/mol. Its IUPAC name is 4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane.

Molecular Properties

Compound Name4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane
PubChem CID162520037
Molecular FormulaC30H43ClN4O
Molecular Weight511.15 g/mol
Exact Mass510.31
IUPAC Name4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane
SMILESCC.CCC.Oc1c(CN2CCCC2)cc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCCC1
InChIInChI=1S/C25H29ClN4O.C3H8.C2H6/c26-20-5-6-22-23(7-8-27-24(22)15-20)28-21-13-18(16-29-9-1-2-10-29)25(31)19(14-21)17-30-11-3-4-12-30;1-3-2;1-2/h5-8,13-15,31H,1-4,9-12,16-17H2,(H,27,28);3H2,1-2H3;1-2H3
InChIKeyYONKGBKKJAJCDX-UHFFFAOYSA-N
XLogP7.97
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.15
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride
CID 91981319
7-chloro-N-[4-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine
CID 24774969
7-chloro-N-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine
CID 53250975
7-chloro-N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44572763
7-chloro-N-[4-chloro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44572182
4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride
CID 3061378
4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol
CID 135359000
2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol
CID 10414960
2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol
CID 547239
4-[(2-methylquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13362496
7-chloro-N-[3-(diethylaminomethyl)-4-methylphenyl]quinolin-4-amine
CID 24774700
4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
CID 44537303

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane?
The IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane (CID 162520037) is 4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane.
What is the SMILES notation for 4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane?
The canonical SMILES for 4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane is CC.CCC.Oc1c(CN2CCCC2)cc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCCC1.
What is the InChIKey of 4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane?
The InChIKey is YONKGBKKJAJCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O.C3H8.C2H6/c26-20-5-6-22-23(7-8-27-24(22)15-20)28-21-13-18(16-29-9-1-2-10-29)25(31)19(14-21)17-30-11-3-4-12-30;1-3-2;1-2/h5-8,13-15,31H,1-4,9-12,16-17H2,(H,27,28);3H2,1-2H3;1-2H3.
What are the key properties of 4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane?
4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane has a molecular weight of 511.15 g/mol, XLogP of 7.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane is sourced from PubChem (CID 162520037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).