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

C26H23N5O — CID 134439734

IUPAC4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(N)=O)cc4)c2)[C@H]2CC[C@@H]3C2)n1
InChIInChI=1S/C26H23N5O/c1-15-3-2-4-21(29-15)23-24(31-20-10-9-19(13-20)26(31)30-23)18-11-12-28-22(14-18)16-5-7-17(8-6-16)25(27)32/h2-8,11-12,14,19-20H,9-10,13H2,1H3,(H2,27,32)/t19-,20+/m1/s1
InChIKeyDOBRZXIRNFXQCN-UXHICEINSA-N
MW421.50 g/mol
LogP4.90
Rot. Bonds4

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

4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide (PubChem CID 134439734) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide
PubChem CID134439734
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(N)=O)cc4)c2)[C@H]2CC[C@@H]3C2)n1
InChIInChI=1S/C26H23N5O/c1-15-3-2-4-21(29-15)23-24(31-20-10-9-19(13-20)26(31)30-23)18-11-12-28-22(14-18)16-5-7-17(8-6-16)25(27)32/h2-8,11-12,14,19-20H,9-10,13H2,1H3,(H2,27,32)/t19-,20+/m1/s1
InChIKeyDOBRZXIRNFXQCN-UXHICEINSA-N
XLogP4.90
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide (CID 134439734) is 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide is Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(N)=O)cc4)c2)[C@H]2CC[C@@H]3C2)n1.
What is the InChIKey of 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?
The InChIKey is DOBRZXIRNFXQCN-UXHICEINSA-N. The full InChI is InChI=1S/C26H23N5O/c1-15-3-2-4-21(29-15)23-24(31-20-10-9-19(13-20)26(31)30-23)18-11-12-28-22(14-18)16-5-7-17(8-6-16)25(27)32/h2-8,11-12,14,19-20H,9-10,13H2,1H3,(H2,27,32)/t19-,20+/m1/s1.
What are the key properties of 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?
4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide has a molecular weight of 421.50 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 134439734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).