1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one

C28H38N4O3 — CID 110073475

IUPAC1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one
SMILESCC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CCC2CCCO2)Cc2ccccc21
InChIInChI=1S/C28H38N4O3/c1-23(33)32-19-8-17-30(22-25-10-4-5-15-29-25)16-7-18-31(21-24-9-2-3-12-27(24)32)28(34)14-13-26-11-6-20-35-26/h2-5,9-10,12,15,26H,6-8,11,13-14,16-22H2,1H3
InChIKeyODTMZIJEBQQCMX-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.02
Rot. Bonds5

About 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one

1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one (PubChem CID 110073475) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one
PubChem CID110073475
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one
SMILESCC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CCC2CCCO2)Cc2ccccc21
InChIInChI=1S/C28H38N4O3/c1-23(33)32-19-8-17-30(22-25-10-4-5-15-29-25)16-7-18-31(21-24-9-2-3-12-27(24)32)28(34)14-13-26-11-6-20-35-26/h2-5,9-10,12,15,26H,6-8,11,13-14,16-22H2,1H3
InChIKeyODTMZIJEBQQCMX-UHFFFAOYSA-N
XLogP4.02
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one with MolForge

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Related Compounds

1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(4-chlorophenoxy)ethanone
CID 110073499
1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133073810
1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 110064176
N-[2-[(2S)-oxolan-2-yl]ethyl]-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 99708470
1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one
CID 110069903
N-[3-[(2R)-oxan-2-yl]propyl]-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 99715154
1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95337939
5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione
CID 70776688
1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 155993228
1-[(1S,14R)-17-methylsulfonyl-3-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 155993919
3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
CID 119521161
N-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 1071352

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one (CID 110073475) is 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one is CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CCC2CCCO2)Cc2ccccc21.
What is the InChIKey of 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one?
The InChIKey is ODTMZIJEBQQCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-23(33)32-19-8-17-30(22-25-10-4-5-15-29-25)16-7-18-31(21-24-9-2-3-12-27(24)32)28(34)14-13-26-11-6-20-35-26/h2-5,9-10,12,15,26H,6-8,11,13-14,16-22H2,1H3.
What are the key properties of 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one?
1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one has a molecular weight of 478.64 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 110073475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).