5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile

C29H27N5O — CID 166450367

IUPAC5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile
SMILESCN(C)c1ccc(C2C(C#N)=C(c3c[nH]c4ccccc34)Oc3nc4c(c(N)c32)CCCC4)cc1
InChIInChI=1S/C29H27N5O/c1-34(2)18-13-11-17(12-14-18)25-21(15-30)28(22-16-32-23-9-5-3-7-19(22)23)35-29-26(25)27(31)20-8-4-6-10-24(20)33-29/h3,5,7,9,11-14,16,25,32H,4,6,8,10H2,1-2H3,(H2,31,33)
InChIKeyMCLANXXWTZPPGF-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.55
Rot. Bonds3

About 5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile

5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile (PubChem CID 166450367) has the molecular formula C29H27N5O and a molecular weight of 461.57 g/mol. Its IUPAC name is 5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile.

Molecular Properties

Compound Name5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile
PubChem CID166450367
Molecular FormulaC29H27N5O
Molecular Weight461.57 g/mol
Exact Mass461.22
IUPAC Name5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile
SMILESCN(C)c1ccc(C2C(C#N)=C(c3c[nH]c4ccccc34)Oc3nc4c(c(N)c32)CCCC4)cc1
InChIInChI=1S/C29H27N5O/c1-34(2)18-13-11-17(12-14-18)25-21(15-30)28(22-16-32-23-9-5-3-7-19(22)23)35-29-26(25)27(31)20-8-4-6-10-24(20)33-29/h3,5,7,9,11-14,16,25,32H,4,6,8,10H2,1-2H3,(H2,31,33)
InChIKeyMCLANXXWTZPPGF-UHFFFAOYSA-N
XLogP5.55
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile
CID 166450331
8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile
CID 166450310
4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955850
6-amino-4-[4-(dimethylamino)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2837627
6-amino-4-[4-(dimethylamino)phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3987344
4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955639
11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine
CID 118724700
4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline
CID 135447802
4-amino-6-[4-(dimethylamino)phenyl]-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 155515683
2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine
CID 155543256
2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 3153376
4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile
CID 102367070

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile?
The IUPAC name of 5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile (CID 166450367) is 5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile.
What is the SMILES notation for 5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile?
The canonical SMILES for 5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile is CN(C)c1ccc(C2C(C#N)=C(c3c[nH]c4ccccc34)Oc3nc4c(c(N)c32)CCCC4)cc1.
What is the InChIKey of 5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile?
The InChIKey is MCLANXXWTZPPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O/c1-34(2)18-13-11-17(12-14-18)25-21(15-30)28(22-16-32-23-9-5-3-7-19(22)23)35-29-26(25)27(31)20-8-4-6-10-24(20)33-29/h3,5,7,9,11-14,16,25,32H,4,6,8,10H2,1-2H3,(H2,31,33).
What are the key properties of 5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile?
5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile has a molecular weight of 461.57 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile is sourced from PubChem (CID 166450367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).