(4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

C34H50N2O7 — CID 155994564

IUPAC(4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCOCCN1CCCCCCN(C(=O)CCc2ccc(OC)c(OC)c2OC)[C@@H](CC(C)C)COc2ccccc2C1=O
InChIInChI=1S/C34H50N2O7/c1-25(2)23-27-24-43-29-14-10-9-13-28(29)34(38)35(21-22-39-3)19-11-7-8-12-20-36(27)31(37)18-16-26-15-17-30(40-4)33(42-6)32(26)41-5/h9-10,13-15,17,25,27H,7-8,11-12,16,18-24H2,1-6H3/t27-/m0/s1
InChIKeyPVXIFXQFSJWEDR-MHZLTWQESA-N
MW598.78 g/mol
LogP5.63
Rot. Bonds11

About (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

(4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 155994564) has the molecular formula C34H50N2O7 and a molecular weight of 598.78 g/mol. Its IUPAC name is (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

Compound Name(4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
PubChem CID155994564
Molecular FormulaC34H50N2O7
Molecular Weight598.78 g/mol
Exact Mass598.36
IUPAC Name(4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCOCCN1CCCCCCN(C(=O)CCc2ccc(OC)c(OC)c2OC)[C@@H](CC(C)C)COc2ccccc2C1=O
InChIInChI=1S/C34H50N2O7/c1-25(2)23-27-24-43-29-14-10-9-13-28(29)34(38)35(21-22-39-3)19-11-7-8-12-20-36(27)31(37)18-16-26-15-17-30(40-4)33(42-6)32(26)41-5/h9-10,13-15,17,25,27H,7-8,11-12,16,18-24H2,1-6H3/t27-/m0/s1
InChIKeyPVXIFXQFSJWEDR-MHZLTWQESA-N
XLogP5.63
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.78
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The IUPAC name of (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 155994564) is (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.
What is the SMILES notation for (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The canonical SMILES for (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is COCCN1CCCCCCN(C(=O)CCc2ccc(OC)c(OC)c2OC)[C@@H](CC(C)C)COc2ccccc2C1=O.
What is the InChIKey of (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The InChIKey is PVXIFXQFSJWEDR-MHZLTWQESA-N. The full InChI is InChI=1S/C34H50N2O7/c1-25(2)23-27-24-43-29-14-10-9-13-28(29)34(38)35(21-22-39-3)19-11-7-8-12-20-36(27)31(37)18-16-26-15-17-30(40-4)33(42-6)32(26)41-5/h9-10,13-15,17,25,27H,7-8,11-12,16,18-24H2,1-6H3/t27-/m0/s1.
What are the key properties of (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
(4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 598.78 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 155994564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).