(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

C28H42N4O3 — CID 133078501

IUPAC(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
SMILESCCN1CCCCCCN(C(=O)CCc2ccnn2C)[C@@H](CC(C)C)COc2ccccc2C1=O
InChIInChI=1S/C28H42N4O3/c1-5-31-18-10-6-7-11-19-32(27(33)15-14-23-16-17-29-30(23)4)24(20-22(2)3)21-35-26-13-9-8-12-25(26)28(31)34/h8-9,12-13,16-17,22,24H,5-7,10-11,14-15,18-21H2,1-4H3/t24-/m0/s1
InChIKeyWSMGVVUVWHTZBF-DEOSSOPVSA-N
MW482.67 g/mol
LogP4.71
Rot. Bonds6

About (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

(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 (PubChem CID 133078501) has the molecular formula C28H42N4O3 and a molecular weight of 482.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133078501
Molecular FormulaC28H42N4O3
Molecular Weight482.67 g/mol
Exact Mass482.33
IUPAC Name(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
SMILESCCN1CCCCCCN(C(=O)CCc2ccnn2C)[C@@H](CC(C)C)COc2ccccc2C1=O
InChIInChI=1S/C28H42N4O3/c1-5-31-18-10-6-7-11-19-32(27(33)15-14-23-16-17-29-30(23)4)24(20-22(2)3)21-35-26-13-9-8-12-25(26)28(31)34/h8-9,12-13,16-17,22,24H,5-7,10-11,14-15,18-21H2,1-4H3/t24-/m0/s1
InChIKeyWSMGVVUVWHTZBF-DEOSSOPVSA-N
XLogP4.71
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(4S)-12-ethyl-5-(2-methoxyacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077872
(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-cyclopentylpropanoyl)-10-ethyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079405
(4S)-11-ethyl-5-[2-(4-methylphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078246
(4S)-5-(2-cyclopentylacetyl)-10-ethyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079325
(4S)-12-ethyl-5-[2-(2-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994423
(4S)-12-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077952
(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)-10-ethyl-5-[3-(4-fluoro-N-methylanilino)propanoyl]-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079364
(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-ethyl-4-(2-methylpropyl)-5-[2-(oxan-2-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079527
(4S)-10-ethyl-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 133079641

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCCCCCN(C(=O)CCc2ccnn2C)[C@@H](CC(C)C)COc2ccccc2C1=O.
What is the InChIKey of (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?
The InChIKey is WSMGVVUVWHTZBF-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H42N4O3/c1-5-31-18-10-6-7-11-19-32(27(33)15-14-23-16-17-29-30(23)4)24(20-22(2)3)21-35-26-13-9-8-12-25(26)28(31)34/h8-9,12-13,16-17,22,24H,5-7,10-11,14-15,18-21H2,1-4H3/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.67 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133078501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).