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

C20H22N4O2 — CID 98062301

IUPAC5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol
SMILESCOc1ccc(CN2[C@@H]3CC[C@@H]2c2cnc4cc(C)nn4c2C3)c(O)c1
InChIInChI=1S/C20H22N4O2/c1-12-7-20-21-10-16-17-6-4-14(8-18(16)24(20)22-12)23(17)11-13-3-5-15(26-2)9-19(13)25/h3,5,7,9-10,14,17,25H,4,6,8,11H2,1-2H3/t14-,17-/m1/s1
InChIKeyCHURFJISIMWOFF-RHSMWYFYSA-N
MW350.42 g/mol
LogP3.01
Rot. Bonds3

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

5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol (PubChem CID 98062301) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol.

Molecular Properties

Compound Name5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol
PubChem CID98062301
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol
SMILESCOc1ccc(CN2[C@@H]3CC[C@@H]2c2cnc4cc(C)nn4c2C3)c(O)c1
InChIInChI=1S/C20H22N4O2/c1-12-7-20-21-10-16-17-6-4-14(8-18(16)24(20)22-12)23(17)11-13-3-5-15(26-2)9-19(13)25/h3,5,7,9-10,14,17,25H,4,6,8,11H2,1-2H3/t14-,17-/m1/s1
InChIKeyCHURFJISIMWOFF-RHSMWYFYSA-N
XLogP3.01
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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

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Related Compounds

2-methoxy-5-[(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)methyl]phenol
CID 110215008
2-methoxy-5-[[(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]methyl]phenol
CID 95799000
15-benzyl-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 46960262
15-[(2,3-dimethoxyphenyl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 46953149
(1R,12R)-7-methyl-15-[(5-methylfuran-2-yl)methyl]-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 98062283
(1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 98077871
(1S,12S)-7-methyl-15-[(2-methylpyrazol-3-yl)methyl]-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 98062329
2-[N-methyl-4-[[(1R,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]anilino]ethanol
CID 95799029
(1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 51594101
15-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 110215264
(1S,12S)-7-(4-methoxyphenyl)-15-prop-2-enyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 98136682
(2R)-2-(3-methoxyphenoxy)-1-[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one
CID 98062847

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol?
The IUPAC name of 5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol (CID 98062301) is 5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol.
What is the SMILES notation for 5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol?
The canonical SMILES for 5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol is COc1ccc(CN2[C@@H]3CC[C@@H]2c2cnc4cc(C)nn4c2C3)c(O)c1.
What is the InChIKey of 5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol?
The InChIKey is CHURFJISIMWOFF-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-12-7-20-21-10-16-17-6-4-14(8-18(16)24(20)22-12)23(17)11-13-3-5-15(26-2)9-19(13)25/h3,5,7,9-10,14,17,25H,4,6,8,11H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of 5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol?
5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol has a molecular weight of 350.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol is sourced from PubChem (CID 98062301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).