6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid

C24H26N2O5S — CID 142738262

IUPAC6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid
SMILESCOc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1C(=O)O)CN1CCCCC1C3
InChIInChI=1S/C24H26N2O5S/c1-31-23-12-20-18-10-15-5-3-4-8-26(15)13-22(18)16-7-6-14(25-32(2,29)30)9-17(16)19(20)11-21(23)24(27)28/h6-7,9,11-12,15,25H,3-5,8,10,13H2,1-2H3,(H,27,28)
InChIKeyXWTTUBNBZGSMTK-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.98
Rot. Bonds4

About 6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid

6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid (PubChem CID 142738262) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid
PubChem CID142738262
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid
SMILESCOc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1C(=O)O)CN1CCCCC1C3
InChIInChI=1S/C24H26N2O5S/c1-31-23-12-20-18-10-15-5-3-4-8-26(15)13-22(18)16-7-6-14(25-32(2,29)30)9-17(16)19(20)11-21(23)24(27)28/h6-7,9,11-12,15,25H,3-5,8,10,13H2,1-2H3,(H,27,28)
InChIKeyXWTTUBNBZGSMTK-UHFFFAOYSA-N
XLogP3.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide
CID 46187498
(14aR)-2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-ol
CID 118721768
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate
CID 162665781
2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride
CID 87368479
(13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 163852505
(13aR)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266023
(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266022
3,6-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol
CID 78090584
2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
CID 72720517
(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266018
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate
CID 162672562
4,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-ol
CID 59452495

Frequently Asked Questions

What is the IUPAC name of 6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid?
The IUPAC name of 6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid (CID 142738262) is 6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid.
What is the SMILES notation for 6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid?
The canonical SMILES for 6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid is COc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1C(=O)O)CN1CCCCC1C3.
What is the InChIKey of 6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid?
The InChIKey is XWTTUBNBZGSMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-31-23-12-20-18-10-15-5-3-4-8-26(15)13-22(18)16-7-6-14(25-32(2,29)30)9-17(16)19(20)11-21(23)24(27)28/h6-7,9,11-12,15,25H,3-5,8,10,13H2,1-2H3,(H,27,28).
What are the key properties of 6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid?
6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid has a molecular weight of 454.55 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methanesulfonamido)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[10,9-b]quinolizine-3-carboxylic acid is sourced from PubChem (CID 142738262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).