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

C21H23N5O — CID 134439728

IUPAC2-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NCCO)c2)[C@H]2CC[C@@H]3C2)n1
InChIInChI=1S/C21H23N5O/c1-13-3-2-4-17(24-13)19-20(14-7-8-22-18(12-14)23-9-10-27)26-16-6-5-15(11-16)21(26)25-19/h2-4,7-8,12,15-16,27H,5-6,9-11H2,1H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyWGVBWEFONZDSBW-CVEARBPZSA-N
MW361.45 g/mol
LogP3.54
Rot. Bonds5

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

2-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol (PubChem CID 134439728) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol
PubChem CID134439728
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name2-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NCCO)c2)[C@H]2CC[C@@H]3C2)n1
InChIInChI=1S/C21H23N5O/c1-13-3-2-4-17(24-13)19-20(14-7-8-22-18(12-14)23-9-10-27)26-16-6-5-15(11-16)21(26)25-19/h2-4,7-8,12,15-16,27H,5-6,9-11H2,1H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyWGVBWEFONZDSBW-CVEARBPZSA-N
XLogP3.54
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol?
The IUPAC name of 2-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol (CID 134439728) is 2-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol.
What is the SMILES notation for 2-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol?
The canonical SMILES for 2-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol is Cc1cccc(-c2nc3n(c2-c2ccnc(NCCO)c2)[C@H]2CC[C@@H]3C2)n1.
What is the InChIKey of 2-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol?
The InChIKey is WGVBWEFONZDSBW-CVEARBPZSA-N. The full InChI is InChI=1S/C21H23N5O/c1-13-3-2-4-17(24-13)19-20(14-7-8-22-18(12-14)23-9-10-27)26-16-6-5-15(11-16)21(26)25-19/h2-4,7-8,12,15-16,27H,5-6,9-11H2,1H3,(H,22,23)/t15-,16+/m1/s1.
What are the key properties of 2-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol?
2-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol has a molecular weight of 361.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 134439728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).