N-benzyl-N-methyl-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]acetamide

C35H43N5O3 — CID 71692926

IUPACN-benzyl-N-methyl-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]acetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccc(N(C)CCc3ccccn3)cc1CNCC2=O
InChIInChI=1S/C35H43N5O3/c1-38(18-16-31-12-6-7-17-37-31)32-13-14-33-30(21-32)23-36-24-35(42)40-19-15-28(29(26-40)11-8-20-43-33)22-34(41)39(2)25-27-9-4-3-5-10-27/h3-14,17,21,28-29,36H,15-16,18-20,22-26H2,1-2H3/b11-8-/t28-,29-/m0/s1
InChIKeyMBKNHUNOXYQMQU-NSURUXEXSA-N
MW581.76 g/mol
LogP4.31
Rot. Bonds8

About N-benzyl-N-methyl-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]acetamide

N-benzyl-N-methyl-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]acetamide (PubChem CID 71692926) has the molecular formula C35H43N5O3 and a molecular weight of 581.76 g/mol. Its IUPAC name is N-benzyl-N-methyl-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]acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-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]acetamide
PubChem CID71692926
Molecular FormulaC35H43N5O3
Molecular Weight581.76 g/mol
Exact Mass581.34
IUPAC NameN-benzyl-N-methyl-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]acetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccc(N(C)CCc3ccccn3)cc1CNCC2=O
InChIInChI=1S/C35H43N5O3/c1-38(18-16-31-12-6-7-17-37-31)32-13-14-33-30(21-32)23-36-24-35(42)40-19-15-28(29(26-40)11-8-20-43-33)22-34(41)39(2)25-27-9-4-3-5-10-27/h3-14,17,21,28-29,36H,15-16,18-20,22-26H2,1-2H3/b11-8-/t28-,29-/m0/s1
InChIKeyMBKNHUNOXYQMQU-NSURUXEXSA-N
XLogP4.31
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.76
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
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
2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 56776143
methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate
CID 71692829
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
2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 95790523
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-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 56776141
N-methyl-2-[(16R,17S)-2-oxo-4-propan-2-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 86769105
N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 86769401
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
N-methyl-2-pyridin-2-yl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine
CID 118759249

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-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]acetamide?
The IUPAC name of N-benzyl-N-methyl-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]acetamide (CID 71692926) is N-benzyl-N-methyl-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]acetamide.
What is the SMILES notation for N-benzyl-N-methyl-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]acetamide?
The canonical SMILES for N-benzyl-N-methyl-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]acetamide is CN(Cc1ccccc1)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccc(N(C)CCc3ccccn3)cc1CNCC2=O.
What is the InChIKey of N-benzyl-N-methyl-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]acetamide?
The InChIKey is MBKNHUNOXYQMQU-NSURUXEXSA-N. The full InChI is InChI=1S/C35H43N5O3/c1-38(18-16-31-12-6-7-17-37-31)32-13-14-33-30(21-32)23-36-24-35(42)40-19-15-28(29(26-40)11-8-20-43-33)22-34(41)39(2)25-27-9-4-3-5-10-27/h3-14,17,21,28-29,36H,15-16,18-20,22-26H2,1-2H3/b11-8-/t28-,29-/m0/s1.
What are the key properties of N-benzyl-N-methyl-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]acetamide?
N-benzyl-N-methyl-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]acetamide has a molecular weight of 581.76 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-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]acetamide is sourced from PubChem (CID 71692926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).