[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone

C28H36N6O3 — CID 123192381

IUPAC[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone
SMILESO=C(c1cc(OCC2CCCOC2)nc(C2CC2)c1)N1CCCN(Cc2ccc3n[nH]nc3c2)CCC1
InChIInChI=1S/C28H36N6O3/c35-28(23-15-25(22-6-7-22)29-27(16-23)37-19-21-4-1-13-36-18-21)34-11-2-9-33(10-3-12-34)17-20-5-8-24-26(14-20)31-32-30-24/h5,8,14-16,21-22H,1-4,6-7,9-13,17-19H2,(H,30,31,32)
InChIKeyDPEWDVDEYGWDCX-UHFFFAOYSA-N
MW504.64 g/mol
LogP3.77
Rot. Bonds7

About [5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone

[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone (PubChem CID 123192381) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is [5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone
PubChem CID123192381
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone
SMILESO=C(c1cc(OCC2CCCOC2)nc(C2CC2)c1)N1CCCN(Cc2ccc3n[nH]nc3c2)CCC1
InChIInChI=1S/C28H36N6O3/c35-28(23-15-25(22-6-7-22)29-27(16-23)37-19-21-4-1-13-36-18-21)34-11-2-9-33(10-3-12-34)17-20-5-8-24-26(14-20)31-32-30-24/h5,8,14-16,21-22H,1-4,6-7,9-13,17-19H2,(H,30,31,32)
InChIKeyDPEWDVDEYGWDCX-UHFFFAOYSA-N
XLogP3.77
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 118394205
2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 135331270
2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 135260201
[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 126721511
[6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
CID 123215207
[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline
CID 175331417
1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide
CID 142427948
4-[(3aS,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
CID 118394119
[4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone
CID 142427628
4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide
CID 123554141
2-cyclopropyl-6-(pyrrolidin-1-ylmethyl)quinoline
CID 174283470
4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 136578291

Frequently Asked Questions

What is the IUPAC name of [5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone?
The IUPAC name of [5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone (CID 123192381) is [5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone.
What is the SMILES notation for [5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone?
The canonical SMILES for [5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone is O=C(c1cc(OCC2CCCOC2)nc(C2CC2)c1)N1CCCN(Cc2ccc3n[nH]nc3c2)CCC1.
What is the InChIKey of [5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone?
The InChIKey is DPEWDVDEYGWDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c35-28(23-15-25(22-6-7-22)29-27(16-23)37-19-21-4-1-13-36-18-21)34-11-2-9-33(10-3-12-34)17-20-5-8-24-26(14-20)31-32-30-24/h5,8,14-16,21-22H,1-4,6-7,9-13,17-19H2,(H,30,31,32).
What are the key properties of [5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone?
[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone has a molecular weight of 504.64 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone is sourced from PubChem (CID 123192381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).