2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride

C27H33Cl3N4OS — CID 11570460

IUPAC2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride
SMILESCl.Cl.Cl.Oc1c(CN2CCCC2)cc(Nc2nc3ccccc3c3sccc23)cc1CN1CCCC1
InChIInChI=1S/C27H30N4OS.3ClH/c32-25-19(17-30-10-3-4-11-30)15-21(16-20(25)18-31-12-5-6-13-31)28-27-23-9-14-33-26(23)22-7-1-2-8-24(22)29-27;;;/h1-2,7-9,14-16,32H,3-6,10-13,17-18H2,(H,28,29);3*1H
InChIKeyJNTAFHKKPQJIBE-UHFFFAOYSA-N
MW568.01 g/mol
LogP7.36
Rot. Bonds6

About 2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride

2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride (PubChem CID 11570460) has the molecular formula C27H33Cl3N4OS and a molecular weight of 568.01 g/mol. Its IUPAC name is 2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride.

Molecular Properties

Compound Name2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride
PubChem CID11570460
Molecular FormulaC27H33Cl3N4OS
Molecular Weight568.01 g/mol
Exact Mass566.14
IUPAC Name2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride
SMILESCl.Cl.Cl.Oc1c(CN2CCCC2)cc(Nc2nc3ccccc3c3sccc23)cc1CN1CCCC1
InChIInChI=1S/C27H30N4OS.3ClH/c32-25-19(17-30-10-3-4-11-30)15-21(16-20(25)18-31-12-5-6-13-31)28-27-23-9-14-33-26(23)22-7-1-2-8-24(22)29-27;;;/h1-2,7-9,14-16,32H,3-6,10-13,17-18H2,(H,28,29);3*1H
InChIKeyJNTAFHKKPQJIBE-UHFFFAOYSA-N
XLogP7.36
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.01
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-methylquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13362496
4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13417336
N,N'-bis(thieno[3,2-c]quinolin-4-yl)butane-1,4-diamine;dihydrochloride
CID 11577315
N-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)phenyl]naphthalene-1-sulfonamide;dihydrochloride
CID 10166689
2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol
CID 10028867
N-methyl-3-(piperidin-1-ylmethyl)quinolin-2-amine
CID 62182323
[3-(azepan-1-ylmethyl)quinolin-2-yl]hydrazine
CID 62244240
2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol
CID 13362495
ethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 145102735
4-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]amino]phenol
CID 21004213
4-phenylmethoxy-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13417334
4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane
CID 162520037

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride?
The IUPAC name of 2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride (CID 11570460) is 2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride.
What is the SMILES notation for 2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride?
The canonical SMILES for 2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride is Cl.Cl.Cl.Oc1c(CN2CCCC2)cc(Nc2nc3ccccc3c3sccc23)cc1CN1CCCC1.
What is the InChIKey of 2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride?
The InChIKey is JNTAFHKKPQJIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS.3ClH/c32-25-19(17-30-10-3-4-11-30)15-21(16-20(25)18-31-12-5-6-13-31)28-27-23-9-14-33-26(23)22-7-1-2-8-24(22)29-27;;;/h1-2,7-9,14-16,32H,3-6,10-13,17-18H2,(H,28,29);3*1H.
What are the key properties of 2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride?
2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride has a molecular weight of 568.01 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(pyrrolidin-1-ylmethyl)-4-(thieno[3,2-c]quinolin-4-ylamino)phenol;trihydrochloride is sourced from PubChem (CID 11570460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).