3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

C26H30N4O — CID 137422776

IUPAC3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc3c1CCC(C)(C)N3)cn2C1CCC(O)CC1
InChIInChI=1S/C26H30N4O/c1-16-10-25-21(11-17(16)12-27)23(15-30(25)18-4-6-19(31)7-5-18)22-13-28-14-24-20(22)8-9-26(2,3)29-24/h10-11,13-15,18-19,29,31H,4-9H2,1-3H3
InChIKeyODCOLSCPNXPFHT-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.50
Rot. Bonds2

About 3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (PubChem CID 137422776) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
PubChem CID137422776
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc3c1CCC(C)(C)N3)cn2C1CCC(O)CC1
InChIInChI=1S/C26H30N4O/c1-16-10-25-21(11-17(16)12-27)23(15-30(25)18-4-6-19(31)7-5-18)22-13-28-14-24-20(22)8-9-26(2,3)29-24/h10-11,13-15,18-19,29,31H,4-9H2,1-3H3
InChIKeyODCOLSCPNXPFHT-UHFFFAOYSA-N
XLogP5.50
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (CID 137422776) is 3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cncc3c1CCC(C)(C)N3)cn2C1CCC(O)CC1.
What is the InChIKey of 3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The InChIKey is ODCOLSCPNXPFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-16-10-25-21(11-17(16)12-27)23(15-30(25)18-4-6-19(31)7-5-18)22-13-28-14-24-20(22)8-9-26(2,3)29-24/h10-11,13-15,18-19,29,31H,4-9H2,1-3H3.
What are the key properties of 3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile has a molecular weight of 414.55 g/mol, XLogP of 5.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3,4-dihydro-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137422776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).