N-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide

C34H47N7O3S — CID 91531743

IUPACN-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide
SMILESC=c1cccc(C)/c1=c1/[nH]n2nc(C(C)CNS(=O)(=O)CCCC)nc2/c1=N\c1cc2c(cc1C)N(CCO)C(C)(C)CC2C
InChIInChI=1S/C34H47N7O3S/c1-9-10-16-45(43,44)35-20-25(6)32-37-33-31(30(38-41(33)39-32)29-21(2)12-11-13-22(29)3)36-27-18-26-24(5)19-34(7,8)40(14-15-42)28(26)17-23(27)4/h11-13,17-18,24-25,35,38,42H,2,9-10,14-16,19-20H2,1,3-8H3/b30-29+,36-31-
InChIKeyATJYGYFDDJKQQN-ARTCIBQPSA-N
MW633.86 g/mol
LogP4.23
Rot. Bonds10

About N-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide

N-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide (PubChem CID 91531743) has the molecular formula C34H47N7O3S and a molecular weight of 633.86 g/mol. Its IUPAC name is N-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide
PubChem CID91531743
Molecular FormulaC34H47N7O3S
Molecular Weight633.86 g/mol
Exact Mass633.35
IUPAC NameN-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide
SMILESC=c1cccc(C)/c1=c1/[nH]n2nc(C(C)CNS(=O)(=O)CCCC)nc2/c1=N\c1cc2c(cc1C)N(CCO)C(C)(C)CC2C
InChIInChI=1S/C34H47N7O3S/c1-9-10-16-45(43,44)35-20-25(6)32-37-33-31(30(38-41(33)39-32)29-21(2)12-11-13-22(29)3)36-27-18-26-24(5)19-34(7,8)40(14-15-42)28(26)17-23(27)4/h11-13,17-18,24-25,35,38,42H,2,9-10,14-16,19-20H2,1,3-8H3/b30-29+,36-31-
InChIKeyATJYGYFDDJKQQN-ARTCIBQPSA-N
XLogP4.23
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.86
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide?
The IUPAC name of N-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide (CID 91531743) is N-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide.
What is the SMILES notation for N-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide?
The canonical SMILES for N-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide is C=c1cccc(C)/c1=c1/[nH]n2nc(C(C)CNS(=O)(=O)CCCC)nc2/c1=N\c1cc2c(cc1C)N(CCO)C(C)(C)CC2C.
What is the InChIKey of N-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide?
The InChIKey is ATJYGYFDDJKQQN-ARTCIBQPSA-N. The full InChI is InChI=1S/C34H47N7O3S/c1-9-10-16-45(43,44)35-20-25(6)32-37-33-31(30(38-41(33)39-32)29-21(2)12-11-13-22(29)3)36-27-18-26-24(5)19-34(7,8)40(14-15-42)28(26)17-23(27)4/h11-13,17-18,24-25,35,38,42H,2,9-10,14-16,19-20H2,1,3-8H3/b30-29+,36-31-.
What are the key properties of N-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide?
N-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide has a molecular weight of 633.86 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide is sourced from PubChem (CID 91531743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).