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

C29H36N4O3 — CID 125415669

IUPAC2-[(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
SMILESO=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC1CC1)CC2=O)NCc1ccccn1
InChIInChI=1S/C29H36N4O3/c34-28(31-17-26-8-3-4-13-30-26)16-23-12-14-33-20-24(23)7-5-15-36-27-9-2-1-6-25(27)19-32(21-29(33)35)18-22-10-11-22/h1-9,13,22-24H,10-12,14-21H2,(H,31,34)/b7-5-/t23-,24-/m0/s1
InChIKeyCLOZPDZYWIOHOP-VJQMVFROSA-N
MW488.63 g/mol
LogP3.41
Rot. Bonds6

About 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

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 (PubChem CID 125415669) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID125415669
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name2-[(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
SMILESO=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC1CC1)CC2=O)NCc1ccccn1
InChIInChI=1S/C29H36N4O3/c34-28(31-17-26-8-3-4-13-30-26)16-23-12-14-33-20-24(23)7-5-15-36-27-9-2-1-6-25(27)19-32(21-29(33)35)18-22-10-11-22/h1-9,13,22-24H,10-12,14-21H2,(H,31,34)/b7-5-/t23-,24-/m0/s1
InChIKeyCLOZPDZYWIOHOP-VJQMVFROSA-N
XLogP3.41
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.41
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

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
(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
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
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
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
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-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 71694376
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
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
N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 171135635
N-(2-acetamidoethyl)-2-[(16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetamide
CID 171156288

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC1CC1)CC2=O)NCc1ccccn1.
What is the InChIKey of 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?
The InChIKey is CLOZPDZYWIOHOP-VJQMVFROSA-N. The full InChI is InChI=1S/C29H36N4O3/c34-28(31-17-26-8-3-4-13-30-26)16-23-12-14-33-20-24(23)7-5-15-36-27-9-2-1-6-25(27)19-32(21-29(33)35)18-22-10-11-22/h1-9,13,22-24H,10-12,14-21H2,(H,31,34)/b7-5-/t23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 488.63 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125415669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).