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

C63H69N15O3 — CID 158773471

IUPAC2-[[4-[(1R,7S)-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;2-[[4-[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)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(NCCO)c2)[C@@H]2CC[C@H]3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(NCCO)c2)[C@H]2CC[C@@H]3C2)n1
InChIInChI=1S/3C21H23N5O/c3*1-13-3-2-4-17(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/h3*2-4,7-8,12,15-16,27H,5-6,9-11H2,1H3,(H,22,23)/t2*15-,16+;/m10./s1
InChIKeyIQECMHNUSQJSFE-LZOFYGPPSA-N
MW1084.35 g/mol
LogP10.63
Rot. Bonds15

About 2-[[4-[(1R,7S)-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;2-[[4-[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-[(1R,7S)-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;2-[[4-[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 158773471) has the molecular formula C63H69N15O3 and a molecular weight of 1084.35 g/mol. Its IUPAC name is 2-[[4-[(1R,7S)-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;2-[[4-[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-[(1R,7S)-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;2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol
PubChem CID158773471
Molecular FormulaC63H69N15O3
Molecular Weight1084.35 g/mol
Exact Mass1083.57
IUPAC Name2-[[4-[(1R,7S)-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;2-[[4-[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)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(NCCO)c2)[C@@H]2CC[C@H]3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(NCCO)c2)[C@H]2CC[C@@H]3C2)n1
InChIInChI=1S/3C21H23N5O/c3*1-13-3-2-4-17(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/h3*2-4,7-8,12,15-16,27H,5-6,9-11H2,1H3,(H,22,23)/t2*15-,16+;/m10./s1
InChIKeyIQECMHNUSQJSFE-LZOFYGPPSA-N
XLogP10.63
TPSA227.58 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001084.35
LogP ≤ 510.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 2-[[4-[(1R,7S)-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;2-[[4-[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-[(1R,7S)-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;2-[[4-[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-[(1R,7S)-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;2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol (CID 158773471) is 2-[[4-[(1R,7S)-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;2-[[4-[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-[(1R,7S)-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;2-[[4-[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-[(1R,7S)-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;2-[[4-[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)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(NCCO)c2)[C@@H]2CC[C@H]3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(NCCO)c2)[C@H]2CC[C@@H]3C2)n1.
What is the InChIKey of 2-[[4-[(1R,7S)-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;2-[[4-[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 IQECMHNUSQJSFE-LZOFYGPPSA-N. The full InChI is InChI=1S/3C21H23N5O/c3*1-13-3-2-4-17(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/h3*2-4,7-8,12,15-16,27H,5-6,9-11H2,1H3,(H,22,23)/t2*15-,16+;/m10./s1.
What are the key properties of 2-[[4-[(1R,7S)-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;2-[[4-[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-[(1R,7S)-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;2-[[4-[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 1084.35 g/mol, XLogP of 10.63, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1R,7S)-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;2-[[4-[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 158773471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).