3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide

C35H45N5O8S — CID 135611688

IUPAC3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CCCOC)Cc2cc(OC)c3c(c2)OCCO3)cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C35H45N5O8S/c1-5-46-28-14-13-26(21-27(28)33-37-35(41)31-23(2)36-34(40(31)38-33)25-11-8-6-7-9-12-25)49(42,43)39(15-10-16-44-3)22-24-19-29(45-4)32-30(20-24)47-17-18-48-32/h13-14,19-21,25H,5-12,15-18,22H2,1-4H3,(H,37,38,41)
InChIKeyGXCYGCYTVGRPAK-UHFFFAOYSA-N
MW695.84 g/mol
LogP5.24
Rot. Bonds13

About 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide

3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 135611688) has the molecular formula C35H45N5O8S and a molecular weight of 695.84 g/mol. Its IUPAC name is 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID135611688
Molecular FormulaC35H45N5O8S
Molecular Weight695.84 g/mol
Exact Mass695.30
IUPAC Name3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CCCOC)Cc2cc(OC)c3c(c2)OCCO3)cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C35H45N5O8S/c1-5-46-28-14-13-26(21-27(28)33-37-35(41)31-23(2)36-34(40(31)38-33)25-11-8-6-7-9-12-25)49(42,43)39(15-10-16-44-3)22-24-19-29(45-4)32-30(20-24)47-17-18-48-32/h13-14,19-21,25H,5-12,15-18,22H2,1-4H3,(H,37,38,41)
InChIKeyGXCYGCYTVGRPAK-UHFFFAOYSA-N
XLogP5.24
TPSA146.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.84
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide (CID 135611688) is 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)N(CCCOC)Cc2cc(OC)c3c(c2)OCCO3)cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is GXCYGCYTVGRPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O8S/c1-5-46-28-14-13-26(21-27(28)33-37-35(41)31-23(2)36-34(40(31)38-33)25-11-8-6-7-9-12-25)49(42,43)39(15-10-16-44-3)22-24-19-29(45-4)32-30(20-24)47-17-18-48-32/h13-14,19-21,25H,5-12,15-18,22H2,1-4H3,(H,37,38,41).
What are the key properties of 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide?
3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 695.84 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 135611688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).