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

C30H42N4O3 — CID 86769105

IUPACN-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
SMILESCC(C)N1CC(=O)N2CC[C@@H](CC(=O)N(C)CCc3ccccn3)[C@@H](CCCOc3ccccc3C1)C2
InChIInChI=1S/C30H42N4O3/c1-23(2)34-21-26-9-4-5-12-28(26)37-18-8-10-25-20-33(30(36)22-34)17-13-24(25)19-29(35)32(3)16-14-27-11-6-7-15-31-27/h4-7,9,11-12,15,23-25H,8,10,13-14,16-22H2,1-3H3/t24-,25-/m0/s1
InChIKeySBEDXDMCXLLSFI-DQEYMECFSA-N
MW506.69 g/mol
LogP4.02
Rot. Bonds6

About 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

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 (PubChem CID 86769105) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID86769105
Molecular FormulaC30H42N4O3
Molecular Weight506.69 g/mol
Exact Mass506.33
IUPAC NameN-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
SMILESCC(C)N1CC(=O)N2CC[C@@H](CC(=O)N(C)CCc3ccccn3)[C@@H](CCCOc3ccccc3C1)C2
InChIInChI=1S/C30H42N4O3/c1-23(2)34-21-26-9-4-5-12-28(26)37-18-8-10-25-20-33(30(36)22-34)17-13-24(25)19-29(35)32(3)16-14-27-11-6-7-15-31-27/h4-7,9,11-12,15,23-25H,8,10,13-14,16-22H2,1-3H3/t24-,25-/m0/s1
InChIKeySBEDXDMCXLLSFI-DQEYMECFSA-N
XLogP4.02
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
1-methyl-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(2-pyridin-2-ylethyl)urea
CID 126445887
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
(16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
CID 86769081
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
1-[methyl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61195359
3-methyl-1-[methyl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102781714
N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 91910056
N-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111317451
(2S,3S)-N-methyl-2-(1-propan-2-ylpyrazol-4-yl)-N-(2-pyridin-2-ylethyl)oxolane-3-carboxamide
CID 128968659
4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 59897847
N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine
CID 126465656

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CC(=O)N2CC[C@@H](CC(=O)N(C)CCc3ccccn3)[C@@H](CCCOc3ccccc3C1)C2.
What is the InChIKey of 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?
The InChIKey is SBEDXDMCXLLSFI-DQEYMECFSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-23(2)34-21-26-9-4-5-12-28(26)37-18-8-10-25-20-33(30(36)22-34)17-13-24(25)19-29(35)32(3)16-14-27-11-6-7-15-31-27/h4-7,9,11-12,15,23-25H,8,10,13-14,16-22H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 506.69 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86769105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).