tris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride

C87H114Cl2N16O6S4 — CID 158966825

IUPACtris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCc3cc(/N=C(\N)c4cccs4)ccc32)C1.CC(C)(C)OC(=O)N1CCC(N2CCCc3cc(/N=C(\N)c4cccs4)ccc32)C1.CC(C)(C)OC(=O)N1CCC(N2CCCc3cc(/N=C(\N)c4cccs4)ccc32)C1.Cl.Cl.N/C(=N\c1ccc2c(c1)CCCN2C1CCNC1)c1cccs1
InChIInChI=1S/3C23H30N4O2S.C18H22N4S.2ClH/c3*1-23(2,3)29-22(28)26-12-10-18(15-26)27-11-4-6-16-14-17(8-9-19(16)27)25-21(24)20-7-5-13-30-20;19-18(17-4-2-10-23-17)21-14-5-6-16-13(11-14)3-1-9-22(16)15-7-8-20-12-15;;/h3*5,7-9,13-14,18H,4,6,10-12,15H2,1-3H3,(H2,24,25);2,4-6,10-11,15,20H,1,3,7-9,12H2,(H2,19,21);2*1H
InChIKeyKFRMDEOBBHKWHY-UHFFFAOYSA-N
MW1679.15 g/mol
LogP17.38
Rot. Bonds12

About tris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride

tris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride (PubChem CID 158966825) has the molecular formula C87H114Cl2N16O6S4 and a molecular weight of 1679.15 g/mol. Its IUPAC name is tris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound Nametris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride
PubChem CID158966825
Molecular FormulaC87H114Cl2N16O6S4
Molecular Weight1679.15 g/mol
Exact Mass1676.74
IUPAC Nametris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCc3cc(/N=C(\N)c4cccs4)ccc32)C1.CC(C)(C)OC(=O)N1CCC(N2CCCc3cc(/N=C(\N)c4cccs4)ccc32)C1.CC(C)(C)OC(=O)N1CCC(N2CCCc3cc(/N=C(\N)c4cccs4)ccc32)C1.Cl.Cl.N/C(=N\c1ccc2c(c1)CCCN2C1CCNC1)c1cccs1
InChIInChI=1S/3C23H30N4O2S.C18H22N4S.2ClH/c3*1-23(2,3)29-22(28)26-12-10-18(15-26)27-11-4-6-16-14-17(8-9-19(16)27)25-21(24)20-7-5-13-30-20;19-18(17-4-2-10-23-17)21-14-5-6-16-13(11-14)3-1-9-22(16)15-7-8-20-12-15;;/h3*5,7-9,13-14,18H,4,6,10-12,15H2,1-3H3,(H2,24,25);2,4-6,10-11,15,20H,1,3,7-9,12H2,(H2,19,21);2*1H
InChIKeyKFRMDEOBBHKWHY-UHFFFAOYSA-N
XLogP17.38
TPSA267.13 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001679.15
LogP ≤ 517.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(1-piperidin-4-yl-2,3-dihydroindol-6-yl)thiophene-2-carboximidamide
CID 56950186
tert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate
CID 56950192
tert-butyl 4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)piperidine-1-carboxylate
CID 53392448
tert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate
CID 57341140
tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate
CID 67001664
1-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 84751024
N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
CID 57341332
N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride
CID 90665100
N'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride
CID 67644715
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
tert-butyl 3-(thiophene-2-carbonylamino)pyrrolidine-1-carboxylate
CID 71629640
N'-(2-amino-2,3-dihydro-1H-inden-5-yl)thiophene-2-carboximidamide
CID 15871446

Frequently Asked Questions

What is the IUPAC name of tris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of tris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride (CID 158966825) is tris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for tris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for tris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride is CC(C)(C)OC(=O)N1CCC(N2CCCc3cc(/N=C(\N)c4cccs4)ccc32)C1.CC(C)(C)OC(=O)N1CCC(N2CCCc3cc(/N=C(\N)c4cccs4)ccc32)C1.CC(C)(C)OC(=O)N1CCC(N2CCCc3cc(/N=C(\N)c4cccs4)ccc32)C1.Cl.Cl.N/C(=N\c1ccc2c(c1)CCCN2C1CCNC1)c1cccs1.
What is the InChIKey of tris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is KFRMDEOBBHKWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H30N4O2S.C18H22N4S.2ClH/c3*1-23(2,3)29-22(28)26-12-10-18(15-26)27-11-4-6-16-14-17(8-9-19(16)27)25-21(24)20-7-5-13-30-20;19-18(17-4-2-10-23-17)21-14-5-6-16-13(11-14)3-1-9-22(16)15-7-8-20-12-15;;/h3*5,7-9,13-14,18H,4,6,10-12,15H2,1-3H3,(H2,24,25);2,4-6,10-11,15,20H,1,3,7-9,12H2,(H2,19,21);2*1H.
What are the key properties of tris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride?
tris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 1679.15 g/mol, XLogP of 17.38, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tert-butyl 3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate);N'-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 158966825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).