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

C24H21N5O — CID 134439680

IUPAC6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide
SMILESCc1cccc(-c2nc3n(c2-c2ccc4nccc(C(N)=O)c4c2)[C@@H]2CC[C@H]3C2)n1
InChIInChI=1S/C24H21N5O/c1-13-3-2-4-20(27-13)21-22(29-16-7-5-15(11-16)24(29)28-21)14-6-8-19-18(12-14)17(23(25)30)9-10-26-19/h2-4,6,8-10,12,15-16H,5,7,11H2,1H3,(H2,25,30)/t15-,16+/m0/s1
InChIKeyCSMOUVFWIWCQLV-JKSUJKDBSA-N
MW395.47 g/mol
LogP4.39
Rot. Bonds3

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

6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide (PubChem CID 134439680) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is 6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide
PubChem CID134439680
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide
SMILESCc1cccc(-c2nc3n(c2-c2ccc4nccc(C(N)=O)c4c2)[C@@H]2CC[C@H]3C2)n1
InChIInChI=1S/C24H21N5O/c1-13-3-2-4-20(27-13)21-22(29-16-7-5-15(11-16)24(29)28-21)14-6-8-19-18(12-14)17(23(25)30)9-10-26-19/h2-4,6,8-10,12,15-16H,5,7,11H2,1H3,(H2,25,30)/t15-,16+/m0/s1
InChIKeyCSMOUVFWIWCQLV-JKSUJKDBSA-N
XLogP4.39
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide?
The IUPAC name of 6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide (CID 134439680) is 6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide.
What is the SMILES notation for 6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide?
The canonical SMILES for 6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide is Cc1cccc(-c2nc3n(c2-c2ccc4nccc(C(N)=O)c4c2)[C@@H]2CC[C@H]3C2)n1.
What is the InChIKey of 6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide?
The InChIKey is CSMOUVFWIWCQLV-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H21N5O/c1-13-3-2-4-20(27-13)21-22(29-16-7-5-15(11-16)24(29)28-21)14-6-8-19-18(12-14)17(23(25)30)9-10-26-19/h2-4,6,8-10,12,15-16H,5,7,11H2,1H3,(H2,25,30)/t15-,16+/m0/s1.
What are the key properties of 6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide?
6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide has a molecular weight of 395.47 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide is sourced from PubChem (CID 134439680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).