2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide

C24H35N3O4 — CID 171135766

IUPAC2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide
SMILESCCN1CC(=O)N2CC[C@@H](CC(=O)NCCOC)[C@@H](C=CCOc3ccccc3C1)C2
InChIInChI=1S/C24H35N3O4/c1-3-26-16-21-7-4-5-9-22(21)31-13-6-8-20-17-27(24(29)18-26)12-10-19(20)15-23(28)25-11-14-30-2/h4-9,19-20H,3,10-18H2,1-2H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyGHJRBHIQDURWOO-PMACEKPBSA-N
MW429.56 g/mol
LogP2.07
Rot. Bonds6

About 2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide

2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 171135766) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide
PubChem CID171135766
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide
SMILESCCN1CC(=O)N2CC[C@@H](CC(=O)NCCOC)[C@@H](C=CCOc3ccccc3C1)C2
InChIInChI=1S/C24H35N3O4/c1-3-26-16-21-7-4-5-9-22(21)31-13-6-8-20-17-27(24(29)18-26)12-10-19(20)15-23(28)25-11-14-30-2/h4-9,19-20H,3,10-18H2,1-2H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyGHJRBHIQDURWOO-PMACEKPBSA-N
XLogP2.07
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide with MolForge

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Related Compounds

2-[(16S,17S)-4-cyclopentyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide
CID 129008837
N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 122165596
2-[(14Z,16S,17S)-2-oxo-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 122165638
2-[(16S,17S)-4-acetyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 171135859
2-[(14Z,16S,17S)-4-acetyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 125415694
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
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-(pyridin-2-ylmethyl)acetamide
CID 125415669
N-cyclopropyl-2-[(16S,17S)-4-[(2-hydroxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 171135641
2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 122165646
2-[(16S,17S)-4-acetyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-cyclopropylacetamide
CID 171135647
N-cyclopropyl-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]acetamide
CID 122165475
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide (CID 171135766) is 2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide is CCN1CC(=O)N2CC[C@@H](CC(=O)NCCOC)[C@@H](C=CCOc3ccccc3C1)C2.
What is the InChIKey of 2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is GHJRBHIQDURWOO-PMACEKPBSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-3-26-16-21-7-4-5-9-22(21)31-13-6-8-20-17-27(24(29)18-26)12-10-19(20)15-23(28)25-11-14-30-2/h4-9,19-20H,3,10-18H2,1-2H3,(H,25,28)/t19-,20-/m0/s1.
What are the key properties of 2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide?
2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 429.56 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 171135766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).