(6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride

C27H28Cl2N4O2 — CID 69235799

IUPAC(6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CNC[C@H]1CCc2[nH]c4ccc(C#N)cc4c2C1)O3.Cl.Cl
InChIInChI=1S/C27H26N4O2.2ClH/c1-16-2-5-20-23(30-16)8-9-26-27(20)33-19(15-32-26)14-29-13-18-4-7-25-22(11-18)21-10-17(12-28)3-6-24(21)31-25;;/h2-3,5-6,8-10,18-19,29,31H,4,7,11,13-15H2,1H3;2*1H/t18-,19-;;/m0../s1
InChIKeyLTRCDIMSQLPYGV-JYRWABTFSA-N
MW511.45 g/mol
LogP5.27
Rot. Bonds4

About (6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride

(6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride (PubChem CID 69235799) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is (6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name(6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride
PubChem CID69235799
Molecular FormulaC27H28Cl2N4O2
Molecular Weight511.45 g/mol
Exact Mass510.16
IUPAC Name(6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CNC[C@H]1CCc2[nH]c4ccc(C#N)cc4c2C1)O3.Cl.Cl
InChIInChI=1S/C27H26N4O2.2ClH/c1-16-2-5-20-23(30-16)8-9-26-27(20)33-19(15-32-26)14-29-13-18-4-7-25-22(11-18)21-10-17(12-28)3-6-24(21)31-25;;/h2-3,5-6,8-10,18-19,29,31H,4,7,11,13-15H2,1H3;2*1H/t18-,19-;;/m0../s1
InChIKeyLTRCDIMSQLPYGV-JYRWABTFSA-N
XLogP5.27
TPSA82.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride?
The IUPAC name of (6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride (CID 69235799) is (6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride.
What is the SMILES notation for (6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride?
The canonical SMILES for (6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride is Cc1ccc2c3c(ccc2n1)OC[C@H](CNC[C@H]1CCc2[nH]c4ccc(C#N)cc4c2C1)O3.Cl.Cl.
What is the InChIKey of (6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride?
The InChIKey is LTRCDIMSQLPYGV-JYRWABTFSA-N. The full InChI is InChI=1S/C27H26N4O2.2ClH/c1-16-2-5-20-23(30-16)8-9-26-27(20)33-19(15-32-26)14-29-13-18-4-7-25-22(11-18)21-10-17(12-28)3-6-24(21)31-25;;/h2-3,5-6,8-10,18-19,29,31H,4,7,11,13-15H2,1H3;2*1H/t18-,19-;;/m0../s1.
What are the key properties of (6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride?
(6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride has a molecular weight of 511.45 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride is sourced from PubChem (CID 69235799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).