(14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one

C28H41N3O4 — CID 122165549

IUPAC(14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
SMILESCC(C)(C)CN1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](/C=C\COc3ccccc3C1)C2
InChIInChI=1S/C28H41N3O4/c1-28(2,3)20-29-16-23-7-4-5-9-25(23)35-14-6-8-22-17-30(27(34)19-29)12-10-21(22)15-26(33)31-13-11-24(32)18-31/h4-9,21-22,24,32H,10-20H2,1-3H3/b8-6-/t21-,22-,24+/m0/s1
InChIKeyRCCUDXFVRXNDHH-RWJYYPQGSA-N
MW483.65 g/mol
LogP2.93
Rot. Bonds3

About (14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one

(14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one (PubChem CID 122165549) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is (14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one.

Molecular Properties

Compound Name(14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
PubChem CID122165549
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Name(14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
SMILESCC(C)(C)CN1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](/C=C\COc3ccccc3C1)C2
InChIInChI=1S/C28H41N3O4/c1-28(2,3)20-29-16-23-7-4-5-9-25(23)35-14-6-8-22-17-30(27(34)19-29)12-10-21(22)15-26(33)31-13-11-24(32)18-31/h4-9,21-22,24,32H,10-20H2,1-3H3/b8-6-/t21-,22-,24+/m0/s1
InChIKeyRCCUDXFVRXNDHH-RWJYYPQGSA-N
XLogP2.93
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one with MolForge

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Related Compounds

(14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 122165550
(14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propan-2-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 122165557
(14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 122165546
(14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 122165544
(16S,17S)-4-(cyclopropylmethyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 171135822
(16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 171135812
(16S,17S)-4-(2-ethylbutanoyl)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 171135801
(14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 125415795
4-[2-[(16S,17S)-2-oxo-4-(pyridin-4-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde
CID 171135698
4-[2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde
CID 122165519
4-[2-[(16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde
CID 171135692
2-[(14Z,16S,17S)-4-(cyclopropylmethyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-propan-2-ylacetamide
CID 122165576

Frequently Asked Questions

What is the IUPAC name of (14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?
The IUPAC name of (14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one (CID 122165549) is (14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one.
What is the SMILES notation for (14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?
The canonical SMILES for (14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one is CC(C)(C)CN1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](/C=C\COc3ccccc3C1)C2.
What is the InChIKey of (14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?
The InChIKey is RCCUDXFVRXNDHH-RWJYYPQGSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-28(2,3)20-29-16-23-7-4-5-9-25(23)35-14-6-8-22-17-30(27(34)19-29)12-10-21(22)15-26(33)31-13-11-24(32)18-31/h4-9,21-22,24,32H,10-20H2,1-3H3/b8-6-/t21-,22-,24+/m0/s1.
What are the key properties of (14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?
(14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one has a molecular weight of 483.65 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14Z,16S,17S)-4-(2,2-dimethylpropyl)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one is sourced from PubChem (CID 122165549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).