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

C29H40N2O5 — CID 133079346

IUPAC(4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCOCCC(=O)N1CCCCCCN(CCOC)C(=O)c2ccccc2OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H40N2O5/c1-34-20-16-28(32)31-18-11-4-3-10-17-30(19-21-35-2)29(33)26-14-8-9-15-27(26)36-23-25(31)22-24-12-6-5-7-13-24/h5-9,12-15,25H,3-4,10-11,16-23H2,1-2H3/t25-/m0/s1
InChIKeyXFIGFYWZBSKBNF-VWLOTQADSA-N
MW496.65 g/mol
LogP4.20
Rot. Bonds8

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

(4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 133079346) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is (4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

Compound Name(4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
PubChem CID133079346
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Name(4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCOCCC(=O)N1CCCCCCN(CCOC)C(=O)c2ccccc2OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H40N2O5/c1-34-20-16-28(32)31-18-11-4-3-10-17-30(19-21-35-2)29(33)26-14-8-9-15-27(26)36-23-25(31)22-24-12-6-5-7-13-24/h5-9,12-15,25H,3-4,10-11,16-23H2,1-2H3/t25-/m0/s1
InChIKeyXFIGFYWZBSKBNF-VWLOTQADSA-N
XLogP4.20
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4S)-4-benzyl-5-(2-methoxyacetyl)-12-(2-methoxyethyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079448
(4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133077979
(4R)-4-benzyl-5-(3-cyclopentylpropanoyl)-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069676
(4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078595
(4R)-4-benzyl-5-hexanoyl-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133072488
(4S)-4-benzyl-5-(3-cyclopentylpropanoyl)-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079705
(4S)-12-(2-methoxyethyl)-5-[2-(2-methoxyphenoxy)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078058
(4S)-5-[2-(4-ethoxyphenyl)acetyl]-11-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079318
(4S)-5-[3-(3,4-dimethoxyphenyl)propanoyl]-10-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079496
(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
(4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994510
(4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079635

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The IUPAC name of (4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 133079346) is (4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.
What is the SMILES notation for (4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The canonical SMILES for (4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is COCCC(=O)N1CCCCCCN(CCOC)C(=O)c2ccccc2OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The InChIKey is XFIGFYWZBSKBNF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-34-20-16-28(32)31-18-11-4-3-10-17-30(19-21-35-2)29(33)26-14-8-9-15-27(26)36-23-25(31)22-24-12-6-5-7-13-24/h5-9,12-15,25H,3-4,10-11,16-23H2,1-2H3/t25-/m0/s1.
What are the key properties of (4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
(4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 496.65 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 133079346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).