methyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate

C25H22N4O2 — CID 134439814

IUPACmethyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate
SMILESCOC(=O)c1ccnc2ccc(-c3c(-c4cccc(C)n4)nc4n3[C@H]3CC[C@@H]4C3)cc12
InChIInChI=1S/C25H22N4O2/c1-14-4-3-5-21(27-14)22-23(29-17-8-6-16(12-17)24(29)28-22)15-7-9-20-19(13-15)18(10-11-26-20)25(30)31-2/h3-5,7,9-11,13,16-17H,6,8,12H2,1-2H3/t16-,17+/m1/s1
InChIKeyAFGSATWBQZFOMR-SJORKVTESA-N
MW410.48 g/mol
LogP5.08
Rot. Bonds3

About methyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate

methyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate (PubChem CID 134439814) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is methyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate
PubChem CID134439814
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Namemethyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate
SMILESCOC(=O)c1ccnc2ccc(-c3c(-c4cccc(C)n4)nc4n3[C@H]3CC[C@@H]4C3)cc12
InChIInChI=1S/C25H22N4O2/c1-14-4-3-5-21(27-14)22-23(29-17-8-6-16(12-17)24(29)28-22)15-7-9-20-19(13-15)18(10-11-26-20)25(30)31-2/h3-5,7,9-11,13,16-17H,6,8,12H2,1-2H3/t16-,17+/m1/s1
InChIKeyAFGSATWBQZFOMR-SJORKVTESA-N
XLogP5.08
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate?
The IUPAC name of methyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate (CID 134439814) is methyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate.
What is the SMILES notation for methyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate?
The canonical SMILES for methyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate is COC(=O)c1ccnc2ccc(-c3c(-c4cccc(C)n4)nc4n3[C@H]3CC[C@@H]4C3)cc12.
What is the InChIKey of methyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate?
The InChIKey is AFGSATWBQZFOMR-SJORKVTESA-N. The full InChI is InChI=1S/C25H22N4O2/c1-14-4-3-5-21(27-14)22-23(29-17-8-6-16(12-17)24(29)28-22)15-7-9-20-19(13-15)18(10-11-26-20)25(30)31-2/h3-5,7,9-11,13,16-17H,6,8,12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of methyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate?
methyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate is sourced from PubChem (CID 134439814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).