12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine

C31H41N11 — CID 176671248

IUPAC12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine
SMILESCN1CCC(Nc2cc(N)c3cccnc3n2)CC1.Cc1c2c(nc3nc(NC45CCN(CC4)C5)nc(N)c13)CCC2
InChIInChI=1S/C17H22N6.C14H19N5/c1-10-11-3-2-4-12(11)19-15-13(10)14(18)20-16(21-15)22-17-5-7-23(9-17)8-6-17;1-19-7-4-10(5-8-19)17-13-9-12(15)11-3-2-6-16-14(11)18-13/h2-9H2,1H3,(H3,18,19,20,21,22);2-3,6,9-10H,4-5,7-8H2,1H3,(H3,15,16,17,18)
InChIKeyRHGBQDWBSFNTJG-UHFFFAOYSA-N
MW567.75 g/mol
LogP3.38
Rot. Bonds4

About 12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine

12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine (PubChem CID 176671248) has the molecular formula C31H41N11 and a molecular weight of 567.75 g/mol. Its IUPAC name is 12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine.

Molecular Properties

Compound Name12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine
PubChem CID176671248
Molecular FormulaC31H41N11
Molecular Weight567.75 g/mol
Exact Mass567.35
IUPAC Name12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine
SMILESCN1CCC(Nc2cc(N)c3cccnc3n2)CC1.Cc1c2c(nc3nc(NC45CCN(CC4)C5)nc(N)c13)CCC2
InChIInChI=1S/C17H22N6.C14H19N5/c1-10-11-3-2-4-12(11)19-15-13(10)14(18)20-16(21-15)22-17-5-7-23(9-17)8-6-17;1-19-7-4-10(5-8-19)17-13-9-12(15)11-3-2-6-16-14(11)18-13/h2-9H2,1H3,(H3,18,19,20,21,22);2-3,6,9-10H,4-5,7-8H2,1H3,(H3,15,16,17,18)
InChIKeyRHGBQDWBSFNTJG-UHFFFAOYSA-N
XLogP3.38
TPSA147.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.75
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine?
The IUPAC name of 12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine (CID 176671248) is 12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine.
What is the SMILES notation for 12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine?
The canonical SMILES for 12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine is CN1CCC(Nc2cc(N)c3cccnc3n2)CC1.Cc1c2c(nc3nc(NC45CCN(CC4)C5)nc(N)c13)CCC2.
What is the InChIKey of 12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine?
The InChIKey is RHGBQDWBSFNTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6.C14H19N5/c1-10-11-3-2-4-12(11)19-15-13(10)14(18)20-16(21-15)22-17-5-7-23(9-17)8-6-17;1-19-7-4-10(5-8-19)17-13-9-12(15)11-3-2-6-16-14(11)18-13/h2-9H2,1H3,(H3,18,19,20,21,22);2-3,6,9-10H,4-5,7-8H2,1H3,(H3,15,16,17,18).
What are the key properties of 12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine?
12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine has a molecular weight of 567.75 g/mol, XLogP of 3.38, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine is sourced from PubChem (CID 176671248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).