2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline

C43H49N7O2 — CID 161214058

IUPAC2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
SMILESCc1cc(N2CCCNCC2)nc2ccccc12.Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCCN(c2cc(C)c4ccccc4n2)CC1)O3
InChIInChI=1S/C28H30N4O2.C15H19N3/c1-19-16-27(30-24-7-4-3-6-22(19)24)32-13-5-12-31(14-15-32)17-21-18-33-26-11-10-25-23(28(26)34-21)9-8-20(2)29-25;1-12-11-15(18-9-4-7-16-8-10-18)17-14-6-3-2-5-13(12)14/h3-4,6-11,16,21H,5,12-15,17-18H2,1-2H3;2-3,5-6,11,16H,4,7-10H2,1H3/t21-;/m0./s1
InChIKeyUWPUDXPMZWAHAO-BOXHHOBZSA-N
MW695.91 g/mol
LogP7.09
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline

2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline (PubChem CID 161214058) has the molecular formula C43H49N7O2 and a molecular weight of 695.91 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
PubChem CID161214058
Molecular FormulaC43H49N7O2
Molecular Weight695.91 g/mol
Exact Mass695.39
IUPAC Name2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
SMILESCc1cc(N2CCCNCC2)nc2ccccc12.Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCCN(c2cc(C)c4ccccc4n2)CC1)O3
InChIInChI=1S/C28H30N4O2.C15H19N3/c1-19-16-27(30-24-7-4-3-6-22(19)24)32-13-5-12-31(14-15-32)17-21-18-33-26-11-10-25-23(28(26)34-21)9-8-20(2)29-25;1-12-11-15(18-9-4-7-16-8-10-18)17-14-6-3-2-5-13(12)14/h3-4,6-11,16,21H,5,12-15,17-18H2,1-2H3;2-3,5-6,11,16H,4,7-10H2,1H3/t21-;/m0./s1
InChIKeyUWPUDXPMZWAHAO-BOXHHOBZSA-N
XLogP7.09
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.91
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile
CID 10344427
4-methyl-2-piperazin-1-ylquinoline
CID 598754
6-[1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one;6-piperidin-4-yloxy-4H-1,4-benzoxazin-3-one;hydrochloride
CID 160846388
2-[3-methyl-4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile
CID 10412185
(1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol
CID 11292954
2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-pyrrolidin-1-ylquinoxaline
CID 108777261
4-methyl-2-piperazin-1-ylquinolin-7-ol
CID 136918047
2-[(E)-2-[4-(6-methoxyquinolin-2-yl)piperazin-1-yl]ethenyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
CID 142873910
2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-N-phenylacetamide
CID 134017909
(2S,6S)-2,6-dimethyl-4-(4-methylquinolin-2-yl)morpholine
CID 705234
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane
CID 134708736
[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
CID 11280604

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
The IUPAC name of 2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline (CID 161214058) is 2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline is Cc1cc(N2CCCNCC2)nc2ccccc12.Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCCN(c2cc(C)c4ccccc4n2)CC1)O3.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
The InChIKey is UWPUDXPMZWAHAO-BOXHHOBZSA-N. The full InChI is InChI=1S/C28H30N4O2.C15H19N3/c1-19-16-27(30-24-7-4-3-6-22(19)24)32-13-5-12-31(14-15-32)17-21-18-33-26-11-10-25-23(28(26)34-21)9-8-20(2)29-25;1-12-11-15(18-9-4-7-16-8-10-18)17-14-6-3-2-5-13(12)14/h3-4,6-11,16,21H,5,12-15,17-18H2,1-2H3;2-3,5-6,11,16H,4,7-10H2,1H3/t21-;/m0./s1.
What are the key properties of 2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline has a molecular weight of 695.91 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-4-methylquinoline;(2S)-8-methyl-2-[[4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline is sourced from PubChem (CID 161214058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).