(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

C31H44N2O6 — CID 133079496

IUPAC(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
SMILESCOCCN1CCCCN(C(=O)CCc2ccc(OC)c(OC)c2)[C@@H](CC(C)C)COc2ccccc2C1=O
InChIInChI=1S/C31H44N2O6/c1-23(2)20-25-22-39-27-11-7-6-10-26(27)31(35)32(18-19-36-3)16-8-9-17-33(25)30(34)15-13-24-12-14-28(37-4)29(21-24)38-5/h6-7,10-12,14,21,23,25H,8-9,13,15-20,22H2,1-5H3/t25-/m0/s1
InChIKeyBVUQSJWSRPTAPG-VWLOTQADSA-N
MW540.70 g/mol
LogP4.84
Rot. Bonds10

About (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

(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 (PubChem CID 133079496) has the molecular formula C31H44N2O6 and a molecular weight of 540.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133079496
Molecular FormulaC31H44N2O6
Molecular Weight540.70 g/mol
Exact Mass540.32
IUPAC Name(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
SMILESCOCCN1CCCCN(C(=O)CCc2ccc(OC)c(OC)c2)[C@@H](CC(C)C)COc2ccccc2C1=O
InChIInChI=1S/C31H44N2O6/c1-23(2)20-25-22-39-27-11-7-6-10-26(27)31(35)32(18-19-36-3)16-8-9-17-33(25)30(34)15-13-24-12-14-28(37-4)29(21-24)38-5/h6-7,10-12,14,21,23,25H,8-9,13,15-20,22H2,1-5H3/t25-/m0/s1
InChIKeyBVUQSJWSRPTAPG-VWLOTQADSA-N
XLogP4.84
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-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)-12-ethyl-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 133077891
(4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079400
(4S)-10-(2-methoxyethyl)-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 155994567
(4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078501
(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
(4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994557
(4S)-10-(2-methoxyethyl)-4-(2-methylpropyl)-5-(5-methylpyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 155994573
(4S)-10-(2-methoxyethyl)-4-(2-methylpropyl)-5-(pyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079576
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1CCCCN(C(=O)CCc2ccc(OC)c(OC)c2)[C@@H](CC(C)C)COc2ccccc2C1=O.
What is the InChIKey of (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?
The InChIKey is BVUQSJWSRPTAPG-VWLOTQADSA-N. The full InChI is InChI=1S/C31H44N2O6/c1-23(2)20-25-22-39-27-11-7-6-10-26(27)31(35)32(18-19-36-3)16-8-9-17-33(25)30(34)15-13-24-12-14-28(37-4)29(21-24)38-5/h6-7,10-12,14,21,23,25H,8-9,13,15-20,22H2,1-5H3/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 540.70 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133079496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).