tert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate

C24H27N5O2 — CID 134439564

IUPACtert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NC(=O)OC(C)(C)C)c2)C2CCC3C2)n1
InChIInChI=1S/C24H27N5O2/c1-14-6-5-7-18(26-14)20-21(29-17-9-8-16(12-17)22(29)28-20)15-10-11-25-19(13-15)27-23(30)31-24(2,3)4/h5-7,10-11,13,16-17H,8-9,12H2,1-4H3,(H,25,27,30)
InChIKeyXJGLUHVKZFPGAN-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.48
Rot. Bonds3

About tert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate

tert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate (PubChem CID 134439564) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate
PubChem CID134439564
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Nametert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NC(=O)OC(C)(C)C)c2)C2CCC3C2)n1
InChIInChI=1S/C24H27N5O2/c1-14-6-5-7-18(26-14)20-21(29-17-9-8-16(12-17)22(29)28-20)15-10-11-25-19(13-15)27-23(30)31-24(2,3)4/h5-7,10-11,13,16-17H,8-9,12H2,1-4H3,(H,25,27,30)
InChIKeyXJGLUHVKZFPGAN-UHFFFAOYSA-N
XLogP5.48
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate with MolForge

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Related Compounds

(4S)-3-[2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 145954702
Tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate
CID 86766761
tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 119098906
ethyl N-[7-[2-(dimethylamino)pyrimidin-5-yl]-5-(4-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-2-yl]carbamate
CID 45484844
US11352340, Example 126
CID 130186802
US11352340, Example 235
CID 130186833
US10906905, Example 32
CID 134439563
US10906905, Example 18-1
CID 134439579
US10906905, Example 5
CID 134439727
US10906905, Example 5-1
CID 134439728
US10906905, Example 16-1
CID 134439871
tert-Butyl [2'-
CID 140796393

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate (CID 134439564) is tert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate is Cc1cccc(-c2nc3n(c2-c2ccnc(NC(=O)OC(C)(C)C)c2)C2CCC3C2)n1.
What is the InChIKey of tert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate?
The InChIKey is XJGLUHVKZFPGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-14-6-5-7-18(26-14)20-21(29-17-9-8-16(12-17)22(29)28-20)15-10-11-25-19(13-15)27-23(30)31-24(2,3)4/h5-7,10-11,13,16-17H,8-9,12H2,1-4H3,(H,25,27,30).
What are the key properties of tert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate has a molecular weight of 417.51 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 134439564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).