N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide

C28H34N4O3 — CID 171135639

IUPACN-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
SMILESO=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1cccnc1)CC2=O)NC1CC1
InChIInChI=1S/C28H34N4O3/c33-27(30-25-9-10-25)15-22-11-13-32-19-23(22)7-4-14-35-26-8-2-1-6-24(26)18-31(20-28(32)34)17-21-5-3-12-29-16-21/h1-8,12,16,22-23,25H,9-11,13-15,17-20H2,(H,30,33)/t22-,23-/m0/s1
InChIKeyGCGHERIYQWJFHB-GOTSBHOMSA-N
MW474.61 g/mol
LogP3.17
Rot. Bonds5

About N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide

N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide (PubChem CID 171135639) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
PubChem CID171135639
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC NameN-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
SMILESO=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1cccnc1)CC2=O)NC1CC1
InChIInChI=1S/C28H34N4O3/c33-27(30-25-9-10-25)15-22-11-13-32-19-23(22)7-4-14-35-26-8-2-1-6-24(26)18-31(20-28(32)34)17-21-5-3-12-29-16-21/h1-8,12,16,22-23,25H,9-11,13-15,17-20H2,(H,30,33)/t22-,23-/m0/s1
InChIKeyGCGHERIYQWJFHB-GOTSBHOMSA-N
XLogP3.17
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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-[(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-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide
CID 125415983
(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
N-cyclopentyl-2-[1'-(pyridin-3-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]acetamide
CID 146048567
N-cyclobutyl-2-[(1S)-1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375892
N',N'-diethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]butanediamide
CID 154795042
4-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxylic acid
CID 62689674
2-pyridin-3-yl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]acetamide
CID 91774888
3-[(2-pyridin-3-ylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66032903

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide (CID 171135639) is N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide is O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1cccnc1)CC2=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
The InChIKey is GCGHERIYQWJFHB-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H34N4O3/c33-27(30-25-9-10-25)15-22-11-13-32-19-23(22)7-4-14-35-26-8-2-1-6-24(26)18-31(20-28(32)34)17-21-5-3-12-29-16-21/h1-8,12,16,22-23,25H,9-11,13-15,17-20H2,(H,30,33)/t22-,23-/m0/s1.
What are the key properties of N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide has a molecular weight of 474.61 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide is sourced from PubChem (CID 171135639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).