(1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one

C23H28N4O3 — CID 124827905

IUPAC(1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one
SMILESCCOc1ccc(CN2[C@H]3CC[C@H]2Cc2c(nc4cc(C)[nH]n4c2=O)C3)cc1OC
InChIInChI=1S/C23H28N4O3/c1-4-30-20-8-5-15(10-21(20)29-3)13-26-16-6-7-17(26)12-19-18(11-16)23(28)27-22(24-19)9-14(2)25-27/h5,8-10,16-17,25H,4,6-7,11-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyURPBZYAFHCMVCS-IRXDYDNUSA-N
MW408.50 g/mol
LogP2.87
Rot. Bonds5

About (1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one

(1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one (PubChem CID 124827905) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one.

Molecular Properties

Compound Name(1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one
PubChem CID124827905
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one
SMILESCCOc1ccc(CN2[C@H]3CC[C@H]2Cc2c(nc4cc(C)[nH]n4c2=O)C3)cc1OC
InChIInChI=1S/C23H28N4O3/c1-4-30-20-8-5-15(10-21(20)29-3)13-26-16-6-7-17(26)12-19-18(11-16)23(28)27-22(24-19)9-14(2)25-27/h5,8-10,16-17,25H,4,6-7,11-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyURPBZYAFHCMVCS-IRXDYDNUSA-N
XLogP2.87
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one 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 (1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one?
The IUPAC name of (1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one (CID 124827905) is (1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one.
What is the SMILES notation for (1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one?
The canonical SMILES for (1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one is CCOc1ccc(CN2[C@H]3CC[C@H]2Cc2c(nc4cc(C)[nH]n4c2=O)C3)cc1OC.
What is the InChIKey of (1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one?
The InChIKey is URPBZYAFHCMVCS-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-4-30-20-8-5-15(10-21(20)29-3)13-26-16-6-7-17(26)12-19-18(11-16)23(28)27-22(24-19)9-14(2)25-27/h5,8-10,16-17,25H,4,6-7,11-13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one?
(1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one has a molecular weight of 408.50 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one is sourced from PubChem (CID 124827905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).