(2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone

C20H21N5O2 — CID 51595613

IUPAC(2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone
SMILESCCOc1ncccc1C(=O)N1[C@@H]2CC[C@H]1c1cnc3cc(C)nn3c1C2
InChIInChI=1S/C20H21N5O2/c1-3-27-19-14(5-4-8-21-19)20(26)24-13-6-7-16(24)15-11-22-18-9-12(2)23-25(18)17(15)10-13/h4-5,8-9,11,13,16H,3,6-7,10H2,1-2H3/t13-,16+/m1/s1
InChIKeyJOVMJIMAHAOMHT-CJNGLKHVSA-N
MW363.42 g/mol
LogP2.73
Rot. Bonds3

About (2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone

(2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone (PubChem CID 51595613) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone.

Molecular Properties

Compound Name(2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone
PubChem CID51595613
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone
SMILESCCOc1ncccc1C(=O)N1[C@@H]2CC[C@H]1c1cnc3cc(C)nn3c1C2
InChIInChI=1S/C20H21N5O2/c1-3-27-19-14(5-4-8-21-19)20(26)24-13-6-7-16(24)15-11-22-18-9-12(2)23-25(18)17(15)10-13/h4-5,8-9,11,13,16H,3,6-7,10H2,1-2H3/t13-,16+/m1/s1
InChIKeyJOVMJIMAHAOMHT-CJNGLKHVSA-N
XLogP2.73
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone?
The IUPAC name of (2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone (CID 51595613) is (2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone.
What is the SMILES notation for (2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone?
The canonical SMILES for (2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone is CCOc1ncccc1C(=O)N1[C@@H]2CC[C@H]1c1cnc3cc(C)nn3c1C2.
What is the InChIKey of (2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone?
The InChIKey is JOVMJIMAHAOMHT-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-3-27-19-14(5-4-8-21-19)20(26)24-13-6-7-16(24)15-11-22-18-9-12(2)23-25(18)17(15)10-13/h4-5,8-9,11,13,16H,3,6-7,10H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of (2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone?
(2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone has a molecular weight of 363.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3-pyridinyl)-[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methanone is sourced from PubChem (CID 51595613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).