tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride

C33H42Cl2N4O2 — CID 157433712

IUPACtert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3cccnc23)CC1.Cl.Cl.c1cnc2c(C3CCNCC3)cccc2c1
InChIInChI=1S/C19H24N2O2.C14H16N2.2ClH/c1-19(2,3)23-18(22)21-12-9-14(10-13-21)16-8-4-6-15-7-5-11-20-17(15)16;1-3-12-4-2-8-16-14(12)13(5-1)11-6-9-15-10-7-11;;/h4-8,11,14H,9-10,12-13H2,1-3H3;1-5,8,11,15H,6-7,9-10H2;2*1H
InChIKeyHQSSFMVIHCVDLD-UHFFFAOYSA-N
MW597.63 g/mol
LogP7.89
Rot. Bonds2

About tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride

tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride (PubChem CID 157433712) has the molecular formula C33H42Cl2N4O2 and a molecular weight of 597.63 g/mol. Its IUPAC name is tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride
PubChem CID157433712
Molecular FormulaC33H42Cl2N4O2
Molecular Weight597.63 g/mol
Exact Mass596.27
IUPAC Nametert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3cccnc23)CC1.Cl.Cl.c1cnc2c(C3CCNCC3)cccc2c1
InChIInChI=1S/C19H24N2O2.C14H16N2.2ClH/c1-19(2,3)23-18(22)21-12-9-14(10-13-21)16-8-4-6-15-7-5-11-20-17(15)16;1-3-12-4-2-8-16-14(12)13(5-1)11-6-9-15-10-7-11;;/h4-8,11,14H,9-10,12-13H2,1-3H3;1-5,8,11,15H,6-7,9-10H2;2*1H
InChIKeyHQSSFMVIHCVDLD-UHFFFAOYSA-N
XLogP7.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]carbamate
CID 140836966
Quinoline, 4-(3-(ethyl-4-piperidinyl)propyl)-, (3R-cis)-, (E)-2-butenedioate (2:3)
CID 6446767
Quinoline 2
CID 91801114
N-[1-[10-(4-acetamidoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-yl]acetamide
CID 10078881
US10626094, Example I189
CID 168489790
N-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride
CID 155524139
4-[bis(pyridin-2-ylmethyl)amino]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butanamide
CID 172460030
1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea
CID 162413381
Tert-butyl 1-(6-fluoro-3-(pyridin-2-yl) quinolin-2-yl)ethylcarbamate
CID 59634676
Tert-butyl 1-(4-(dimethylamino)-6-fluoro-3-(pyridin-2-yl)quinolin-2-yl)ethylcarbamate
CID 59634690
tert-butyl N-[2-[4-(dimethylamino)-6-fluoro-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate
CID 67510399
Tert-butyl 1-(6-fluoro-3,4-di(pyridin-2-yl)quinolin-2-yl)ethylcarbamate
CID 67595333

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride?
The IUPAC name of tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride (CID 157433712) is tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride.
What is the SMILES notation for tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride?
The canonical SMILES for tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride is CC(C)(C)OC(=O)N1CCC(c2cccc3cccnc23)CC1.Cl.Cl.c1cnc2c(C3CCNCC3)cccc2c1.
What is the InChIKey of tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride?
The InChIKey is HQSSFMVIHCVDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2.C14H16N2.2ClH/c1-19(2,3)23-18(22)21-12-9-14(10-13-21)16-8-4-6-15-7-5-11-20-17(15)16;1-3-12-4-2-8-16-14(12)13(5-1)11-6-9-15-10-7-11;;/h4-8,11,14H,9-10,12-13H2,1-3H3;1-5,8,11,15H,6-7,9-10H2;2*1H.
What are the key properties of tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride?
tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride has a molecular weight of 597.63 g/mol, XLogP of 7.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride is sourced from PubChem (CID 157433712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).