2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone

C21H22N4O3 — CID 98136565

IUPAC2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone
SMILESCOCC(=O)N1[C@H]2CC[C@H]1c1cnc3cc(-c4ccc(OC)cc4)nn3c1C2
InChIInChI=1S/C21H22N4O3/c1-27-12-21(26)24-14-5-8-18(24)16-11-22-20-10-17(23-25(20)19(16)9-14)13-3-6-15(28-2)7-4-13/h3-4,6-7,10-11,14,18H,5,8-9,12H2,1-2H3/t14-,18-/m0/s1
InChIKeyUPWWUKRFPBCYCC-KSSFIOAISA-N
MW378.43 g/mol
LogP2.64
Rot. Bonds4

About 2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone

2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone (PubChem CID 98136565) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone
PubChem CID98136565
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone
SMILESCOCC(=O)N1[C@H]2CC[C@H]1c1cnc3cc(-c4ccc(OC)cc4)nn3c1C2
InChIInChI=1S/C21H22N4O3/c1-27-12-21(26)24-14-5-8-18(24)16-11-22-20-10-17(23-25(20)19(16)9-14)13-3-6-15(28-2)7-4-13/h3-4,6-7,10-11,14,18H,5,8-9,12H2,1-2H3/t14-,18-/m0/s1
InChIKeyUPWWUKRFPBCYCC-KSSFIOAISA-N
XLogP2.64
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone?
The IUPAC name of 2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone (CID 98136565) is 2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone is COCC(=O)N1[C@H]2CC[C@H]1c1cnc3cc(-c4ccc(OC)cc4)nn3c1C2.
What is the InChIKey of 2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone?
The InChIKey is UPWWUKRFPBCYCC-KSSFIOAISA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-12-21(26)24-14-5-8-18(24)16-11-22-20-10-17(23-25(20)19(16)9-14)13-3-6-15(28-2)7-4-13/h3-4,6-7,10-11,14,18H,5,8-9,12H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of 2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone?
2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone has a molecular weight of 378.43 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(1S,12S)-7-(4-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]ethanone is sourced from PubChem (CID 98136565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).