(9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C25H26N6O — CID 118969061

IUPAC(9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccccn1)N1c2nc(-c3cccc(N4CCCC4)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C25H26N6O/c32-25(28-23-8-1-2-12-26-23)31-20-11-15-30(17-20)22-10-9-21(27-24(22)31)18-6-5-7-19(16-18)29-13-3-4-14-29/h1-2,5-10,12,16,20H,3-4,11,13-15,17H2,(H,26,28,32)/t20-/m0/s1
InChIKeyQHJBWJLWDHTMFE-FQEVSTJZSA-N
MW426.52 g/mol
LogP4.37
Rot. Bonds3

About (9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969061) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is (9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969061
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name(9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccccn1)N1c2nc(-c3cccc(N4CCCC4)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C25H26N6O/c32-25(28-23-8-1-2-12-26-23)31-20-11-15-30(17-20)22-10-9-21(27-24(22)31)18-6-5-7-19(16-18)29-13-3-4-14-29/h1-2,5-10,12,16,20H,3-4,11,13-15,17H2,(H,26,28,32)/t20-/m0/s1
InChIKeyQHJBWJLWDHTMFE-FQEVSTJZSA-N
XLogP4.37
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969061) is (9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccccn1)N1c2nc(-c3cccc(N4CCCC4)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is QHJBWJLWDHTMFE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N6O/c32-25(28-23-8-1-2-12-26-23)31-20-11-15-30(17-20)22-10-9-21(27-24(22)31)18-6-5-7-19(16-18)29-13-3-4-14-29/h1-2,5-10,12,16,20H,3-4,11,13-15,17H2,(H,26,28,32)/t20-/m0/s1.
What are the key properties of (9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).