[9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid

C31H34F3N7O7S — CID 155920641

IUPAC[9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
SMILESCC1(C)C=C(CS(=O)(=O)O)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1CCCCCC(=O)NCCC(=O)Nc1ccc(CN=[N+]=[N-])nc1
InChIInChI=1S/C31H34F3N7O7S/c1-30(2)15-19(18-49(45,46)47)22-12-23-24(31(32,33)34)13-29(44)48-26(23)14-25(22)41(30)11-5-3-4-6-27(42)36-10-9-28(43)39-21-8-7-20(37-16-21)17-38-40-35/h7-8,12-16H,3-6,9-11,17-18H2,1-2H3,(H,36,42)(H,39,43)(H,45,46,47)
InChIKeyVRMGINSYBXEZSP-UHFFFAOYSA-N
MW705.72 g/mol
LogP5.59
Rot. Bonds14

About [9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid

[9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid (PubChem CID 155920641) has the molecular formula C31H34F3N7O7S and a molecular weight of 705.72 g/mol. Its IUPAC name is [9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid.

Molecular Properties

Compound Name[9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
PubChem CID155920641
Molecular FormulaC31H34F3N7O7S
Molecular Weight705.72 g/mol
Exact Mass705.22
IUPAC Name[9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
SMILESCC1(C)C=C(CS(=O)(=O)O)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1CCCCCC(=O)NCCC(=O)Nc1ccc(CN=[N+]=[N-])nc1
InChIInChI=1S/C31H34F3N7O7S/c1-30(2)15-19(18-49(45,46)47)22-12-23-24(31(32,33)34)13-29(44)48-26(23)14-25(22)41(30)11-5-3-4-6-27(42)36-10-9-28(43)39-21-8-7-20(37-16-21)17-38-40-35/h7-8,12-16H,3-6,9-11,17-18H2,1-2H3,(H,36,42)(H,39,43)(H,45,46,47)
InChIKeyVRMGINSYBXEZSP-UHFFFAOYSA-N
XLogP5.59
TPSA207.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.72
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid?
The IUPAC name of [9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid (CID 155920641) is [9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid.
What is the SMILES notation for [9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid?
The canonical SMILES for [9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid is CC1(C)C=C(CS(=O)(=O)O)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1CCCCCC(=O)NCCC(=O)Nc1ccc(CN=[N+]=[N-])nc1.
What is the InChIKey of [9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid?
The InChIKey is VRMGINSYBXEZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N7O7S/c1-30(2)15-19(18-49(45,46)47)22-12-23-24(31(32,33)34)13-29(44)48-26(23)14-25(22)41(30)11-5-3-4-6-27(42)36-10-9-28(43)39-21-8-7-20(37-16-21)17-38-40-35/h7-8,12-16H,3-6,9-11,17-18H2,1-2H3,(H,36,42)(H,39,43)(H,45,46,47).
What are the key properties of [9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid?
[9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid has a molecular weight of 705.72 g/mol, XLogP of 5.59, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid is sourced from PubChem (CID 155920641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).