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

C22H27N5O — CID 95799029

IUPAC2-[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
SMILESCc1cc2ncc3c(n2n1)C[C@@H]1CC[C@H]3N1Cc1ccc(N(C)CCO)cc1
InChIInChI=1S/C22H27N5O/c1-15-11-22-23-13-19-20-8-7-18(12-21(19)27(22)24-15)26(20)14-16-3-5-17(6-4-16)25(2)9-10-28/h3-6,11,13,18,20,28H,7-10,12,14H2,1-2H3/t18-,20+/m0/s1
InChIKeyGTXPVXIKKUMOOW-AZUAARDMSA-N
MW377.49 g/mol
LogP2.73
Rot. Bonds5

About 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

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 (PubChem CID 95799029) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID95799029
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name2-[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
SMILESCc1cc2ncc3c(n2n1)C[C@@H]1CC[C@H]3N1Cc1ccc(N(C)CCO)cc1
InChIInChI=1S/C22H27N5O/c1-15-11-22-23-13-19-20-8-7-18(12-21(19)27(22)24-15)26(20)14-16-3-5-17(6-4-16)25(2)9-10-28/h3-6,11,13,18,20,28H,7-10,12,14H2,1-2H3/t18-,20+/m0/s1
InChIKeyGTXPVXIKKUMOOW-AZUAARDMSA-N
XLogP2.73
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 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 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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2ncc3c(n2n1)C[C@@H]1CC[C@H]3N1Cc1ccc(N(C)CCO)cc1.
What is the InChIKey of 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?
The InChIKey is GTXPVXIKKUMOOW-AZUAARDMSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15-11-22-23-13-19-20-8-7-18(12-21(19)27(22)24-15)26(20)14-16-3-5-17(6-4-16)25(2)9-10-28/h3-6,11,13,18,20,28H,7-10,12,14H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 377.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95799029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).