(9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H22N6O — CID 118107002

IUPAC(9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)NCc2cccnc2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C22H22N6O/c1-15-11-17(6-9-24-15)19-4-5-20-21(26-19)28(18-7-10-27(20)14-18)22(29)25-13-16-3-2-8-23-12-16/h2-6,8-9,11-12,18H,7,10,13-14H2,1H3,(H,25,29)/t18-/m0/s1
InChIKeyCEMUTBLTRYOXSW-SFHVURJKSA-N
MW386.46 g/mol
LogP3.16
Rot. Bonds3

About (9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107002) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is (9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118107002
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name(9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)NCc2cccnc2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C22H22N6O/c1-15-11-17(6-9-24-15)19-4-5-20-21(26-19)28(18-7-10-27(20)14-18)22(29)25-13-16-3-2-8-23-12-16/h2-6,8-9,11-12,18H,7,10,13-14H2,1H3,(H,25,29)/t18-/m0/s1
InChIKeyCEMUTBLTRYOXSW-SFHVURJKSA-N
XLogP3.16
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

N-(5-bromo-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 148989448
(9S)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121359593
(9S)-5-(2-methyl-4-pyridinyl)-N-(6-propan-2-ylpyrazin-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118106992
(9R)-5-(2-methyl-4-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350460
N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121359655
(9S)-5-(2-methyl-4-pyridinyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969310
(9R)-5-[2-(methylamino)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 163685224
5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350718
(9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350466
N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 145083449
(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350699
6-fluoropyrazin-2-amine;(9S)-N-(6-fluoropyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 162038898

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118107002) is (9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(-c2ccc3c(n2)N(C(=O)NCc2cccnc2)[C@H]2CCN3C2)ccn1.
What is the InChIKey of (9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is CEMUTBLTRYOXSW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N6O/c1-15-11-17(6-9-24-15)19-4-5-20-21(26-19)28(18-7-10-27(20)14-18)22(29)25-13-16-3-2-8-23-12-16/h2-6,8-9,11-12,18H,7,10,13-14H2,1H3,(H,25,29)/t18-/m0/s1.
What are the key properties of (9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118107002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).