6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine

C27H28N10 — CID 139469040

IUPAC6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)n2)cnc2c1NC(C)(C)C2
InChIInChI=1S/C27H28N10/c1-15-18(12-30-21-11-27(2,3)34-25(15)21)20-8-16-9-22(31-13-19(16)26(28)32-20)33-23-10-17-4-6-36-7-5-29-24(36)14-37(17)35-23/h5,7-10,12-13,34H,4,6,11,14H2,1-3H3,(H2,28,32)(H,31,33,35)
InChIKeyPBGWUYJXZINHSJ-UHFFFAOYSA-N
MW492.59 g/mol
LogP4.07
Rot. Bonds3

About 6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine

6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine (PubChem CID 139469040) has the molecular formula C27H28N10 and a molecular weight of 492.59 g/mol. Its IUPAC name is 6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine.

Molecular Properties

Compound Name6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine
PubChem CID139469040
Molecular FormulaC27H28N10
Molecular Weight492.59 g/mol
Exact Mass492.25
IUPAC Name6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)n2)cnc2c1NC(C)(C)C2
InChIInChI=1S/C27H28N10/c1-15-18(12-30-21-11-27(2,3)34-25(15)21)20-8-16-9-22(31-13-19(16)26(28)32-20)33-23-10-17-4-6-36-7-5-29-24(36)14-37(17)35-23/h5,7-10,12-13,34H,4,6,11,14H2,1-3H3,(H2,28,32)(H,31,33,35)
InChIKeyPBGWUYJXZINHSJ-UHFFFAOYSA-N
XLogP4.07
TPSA124.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine?
The IUPAC name of 6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine (CID 139469040) is 6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine.
What is the SMILES notation for 6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine?
The canonical SMILES for 6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine is Cc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)n2)cnc2c1NC(C)(C)C2.
What is the InChIKey of 6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine?
The InChIKey is PBGWUYJXZINHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N10/c1-15-18(12-30-21-11-27(2,3)34-25(15)21)20-8-16-9-22(31-13-19(16)26(28)32-20)33-23-10-17-4-6-36-7-5-29-24(36)14-37(17)35-23/h5,7-10,12-13,34H,4,6,11,14H2,1-3H3,(H2,28,32)(H,31,33,35).
What are the key properties of 6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine?
6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine has a molecular weight of 492.59 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine is sourced from PubChem (CID 139469040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).