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

C28H28N4O2 — CID 134439626

IUPACtert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate
SMILESCc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)OC(C)(C)C)cc24)C2CCC3C2)n1
InChIInChI=1S/C28H28N4O2/c1-16-6-5-7-23(30-16)24-25(32-19-10-8-17(14-19)26(32)31-24)20-12-13-29-22-11-9-18(15-21(20)22)27(33)34-28(2,3)4/h5-7,9,11-13,15,17,19H,8,10,14H2,1-4H3
InChIKeyHKVFIMDCPKKUBN-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.25
Rot. Bonds3

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

tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate (PubChem CID 134439626) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate
PubChem CID134439626
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Nametert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate
SMILESCc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)OC(C)(C)C)cc24)C2CCC3C2)n1
InChIInChI=1S/C28H28N4O2/c1-16-6-5-7-23(30-16)24-25(32-19-10-8-17(14-19)26(32)31-24)20-12-13-29-22-11-9-18(15-21(20)22)27(33)34-28(2,3)4/h5-7,9,11-13,15,17,19H,8,10,14H2,1-4H3
InChIKeyHKVFIMDCPKKUBN-UHFFFAOYSA-N
XLogP6.25
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate?
The IUPAC name of tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate (CID 134439626) is tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate is Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)OC(C)(C)C)cc24)C2CCC3C2)n1.
What is the InChIKey of tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate?
The InChIKey is HKVFIMDCPKKUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-16-6-5-7-23(30-16)24-25(32-19-10-8-17(14-19)26(32)31-24)20-12-13-29-22-11-9-18(15-21(20)22)27(33)34-28(2,3)4/h5-7,9,11-13,15,17,19H,8,10,14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate?
tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate is sourced from PubChem (CID 134439626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).