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

C22H25N5O2 — CID 98136567

IUPAC2-(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
SMILESCOc1ccc(-c2cc3ncc4c(n3n2)C[C@@H]2CC[C@@H]4N2C(=O)CN(C)C)cc1
InChIInChI=1S/C22H25N5O2/c1-25(2)13-22(28)26-15-6-9-19(26)17-12-23-21-11-18(24-27(21)20(17)10-15)14-4-7-16(29-3)8-5-14/h4-5,7-8,11-12,15,19H,6,9-10,13H2,1-3H3/t15-,19-/m0/s1
InChIKeySMXABMFKUMWJRQ-KXBFYZLASA-N
MW391.48 g/mol
LogP2.55
Rot. Bonds4

About 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

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 (PubChem CID 98136567) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID98136567
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name2-(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
SMILESCOc1ccc(-c2cc3ncc4c(n3n2)C[C@@H]2CC[C@@H]4N2C(=O)CN(C)C)cc1
InChIInChI=1S/C22H25N5O2/c1-25(2)13-22(28)26-15-6-9-19(26)17-12-23-21-11-18(24-27(21)20(17)10-15)14-4-7-16(29-3)8-5-14/h4-5,7-8,11-12,15,19H,6,9-10,13H2,1-3H3/t15-,19-/m0/s1
InChIKeySMXABMFKUMWJRQ-KXBFYZLASA-N
XLogP2.55
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cc3ncc4c(n3n2)C[C@@H]2CC[C@@H]4N2C(=O)CN(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is SMXABMFKUMWJRQ-KXBFYZLASA-N. The full InChI is InChI=1S/C22H25N5O2/c1-25(2)13-22(28)26-15-6-9-19(26)17-12-23-21-11-18(24-27(21)20(17)10-15)14-4-7-16(29-3)8-5-14/h4-5,7-8,11-12,15,19H,6,9-10,13H2,1-3H3/t15-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 391.48 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98136567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).