(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

C21H22N4O — CID 98136682

IUPAC(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
SMILESC=CCN1[C@H]2CC[C@H]1c1cnc3cc(-c4ccc(OC)cc4)nn3c1C2
InChIInChI=1S/C21H22N4O/c1-3-10-24-15-6-9-19(24)17-13-22-21-12-18(23-25(21)20(17)11-15)14-4-7-16(26-2)8-5-14/h3-5,7-8,12-13,15,19H,1,6,9-11H2,2H3/t15-,19-/m0/s1
InChIKeyPTUMBEICHPMIGK-KXBFYZLASA-N
MW346.43 g/mol
LogP3.65
Rot. Bonds4

About (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

(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 (PubChem CID 98136682) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98136682
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(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
SMILESC=CCN1[C@H]2CC[C@H]1c1cnc3cc(-c4ccc(OC)cc4)nn3c1C2
InChIInChI=1S/C21H22N4O/c1-3-10-24-15-6-9-19(24)17-13-22-21-12-18(23-25(21)20(17)11-15)14-4-7-16(26-2)8-5-14/h3-5,7-8,12-13,15,19H,1,6,9-11H2,2H3/t15-,19-/m0/s1
InChIKeyPTUMBEICHPMIGK-KXBFYZLASA-N
XLogP3.65
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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

Launch Full Analysis

Related Compounds

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
2-(dimethylamino)-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 98136567
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
(1S,12S)-7-(3-methylphenyl)-15-[(1-methylpyrazol-4-yl)methyl]-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 98062359
15-(furan-3-ylmethyl)-7-(3-methylphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 110215048
(1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 124815324
(1R,12R)-7-(2-methoxyphenyl)-15-(pyridin-3-ylmethyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 98136477
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
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-[(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
7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde
CID 46968124
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1[C@H]2CC[C@H]1c1cnc3cc(-c4ccc(OC)cc4)nn3c1C2.
What is the InChIKey of (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?
The InChIKey is PTUMBEICHPMIGK-KXBFYZLASA-N. The full InChI is InChI=1S/C21H22N4O/c1-3-10-24-15-6-9-19(24)17-13-22-21-12-18(23-25(21)20(17)11-15)14-4-7-16(26-2)8-5-14/h3-5,7-8,12-13,15,19H,1,6,9-11H2,2H3/t15-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98136682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).