7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine

C25H30N8O — CID 138712503

IUPAC7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C2CCNCC3(CCCC3)COc3cccc(c3)Cn3cc2cn3)c2n[nH]nc2n1
InChIInChI=1S/C25H30N8O/c26-22-11-21(23-24(29-22)31-32-30-23)20-6-9-27-15-25(7-1-2-8-25)16-34-19-5-3-4-17(10-19)13-33-14-18(20)12-28-33/h3-5,10-12,14,20,27H,1-2,6-9,13,15-16H2,(H3,26,29,30,31,32)
InChIKeySKISVGFXKHEGMY-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.24
Rot. Bonds1

About 7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine

7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 138712503) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID138712503
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C2CCNCC3(CCCC3)COc3cccc(c3)Cn3cc2cn3)c2n[nH]nc2n1
InChIInChI=1S/C25H30N8O/c26-22-11-21(23-24(29-22)31-32-30-23)20-6-9-27-15-25(7-1-2-8-25)16-34-19-5-3-4-17(10-19)13-33-14-18(20)12-28-33/h3-5,10-12,14,20,27H,1-2,6-9,13,15-16H2,(H3,26,29,30,31,32)
InChIKeySKISVGFXKHEGMY-UHFFFAOYSA-N
XLogP3.24
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine (CID 138712503) is 7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C2CCNCC3(CCCC3)COc3cccc(c3)Cn3cc2cn3)c2n[nH]nc2n1.
What is the InChIKey of 7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is SKISVGFXKHEGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c26-22-11-21(23-24(29-22)31-32-30-23)20-6-9-27-15-25(7-1-2-8-25)16-34-19-5-3-4-17(10-19)13-33-14-18(20)12-28-33/h3-5,10-12,14,20,27H,1-2,6-9,13,15-16H2,(H3,26,29,30,31,32).
What are the key properties of 7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine?
7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 458.57 g/mol, XLogP of 3.24, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-spiro[14-oxa-3,4,10-triazatricyclo[13.3.1.13,6]icosa-1(19),4,6(20),15,17-pentaene-12,1'-cyclopentane]-7-yl-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 138712503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).