(1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione

C35H45N3O5 — CID 135640680

IUPAC(1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione
SMILESCOc1ccc(CCn2c(=O)[nH]c(=O)c3cc4c(nc32)C[C@@H]2CCC3C5CC[C@](C)(O)[C@@]5(C)CCC3[C@@]2(C)C4)cc1OC
InChIInChI=1S/C35H45N3O5/c1-33-19-21-17-24-30(38(32(40)37-31(24)39)15-12-20-6-9-28(42-4)29(16-20)43-5)36-27(21)18-22(33)7-8-23-25(33)10-13-34(2)26(23)11-14-35(34,3)41/h6,9,16-17,22-23,25-26,41H,7-8,10-15,18-19H2,1-5H3,(H,37,39,40)/t22-,23?,25?,26?,33-,34-,35-/m0/s1
InChIKeyNBBRSXDYLFNZNT-AILZQMLCSA-N
MW587.76 g/mol
LogP5.05
Rot. Bonds5

About (1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione

(1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione (PubChem CID 135640680) has the molecular formula C35H45N3O5 and a molecular weight of 587.76 g/mol. Its IUPAC name is (1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione.

Molecular Properties

Compound Name(1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione
PubChem CID135640680
Molecular FormulaC35H45N3O5
Molecular Weight587.76 g/mol
Exact Mass587.34
IUPAC Name(1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione
SMILESCOc1ccc(CCn2c(=O)[nH]c(=O)c3cc4c(nc32)C[C@@H]2CCC3C5CC[C@](C)(O)[C@@]5(C)CCC3[C@@]2(C)C4)cc1OC
InChIInChI=1S/C35H45N3O5/c1-33-19-21-17-24-30(38(32(40)37-31(24)39)15-12-20-6-9-28(42-4)29(16-20)43-5)36-27(21)18-22(33)7-8-23-25(33)10-13-34(2)26(23)11-14-35(34,3)41/h6,9,16-17,22-23,25-26,41H,7-8,10-15,18-19H2,1-5H3,(H,37,39,40)/t22-,23?,25?,26?,33-,34-,35-/m0/s1
InChIKeyNBBRSXDYLFNZNT-AILZQMLCSA-N
XLogP5.05
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione 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,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione?
The IUPAC name of (1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione (CID 135640680) is (1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione.
What is the SMILES notation for (1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione?
The canonical SMILES for (1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione is COc1ccc(CCn2c(=O)[nH]c(=O)c3cc4c(nc32)C[C@@H]2CCC3C5CC[C@](C)(O)[C@@]5(C)CCC3[C@@]2(C)C4)cc1OC.
What is the InChIKey of (1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione?
The InChIKey is NBBRSXDYLFNZNT-AILZQMLCSA-N. The full InChI is InChI=1S/C35H45N3O5/c1-33-19-21-17-24-30(38(32(40)37-31(24)39)15-12-20-6-9-28(42-4)29(16-20)43-5)36-27(21)18-22(33)7-8-23-25(33)10-13-34(2)26(23)11-14-35(34,3)41/h6,9,16-17,22-23,25-26,41H,7-8,10-15,18-19H2,1-5H3,(H,37,39,40)/t22-,23?,25?,26?,33-,34-,35-/m0/s1.
What are the key properties of (1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione?
(1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione has a molecular weight of 587.76 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,18S,19S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-19-hydroxy-14,18,19-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5(10),11-triene-7,9-dione is sourced from PubChem (CID 135640680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).