N-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide

C47H59N10O6+ — CID 123442735

IUPACN-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide
SMILESCCC1(CCN(C)C(=O)c2cn[nH]c2C(C)C)C(CNC(O)c2cc3ccncc3o2)C1[n+]1ccc(C(=O)N2CCC3(CC2)CC3CNC(=O)c2cc3ccncc3o2)n1C(C)C
InChIInChI=1S/C47H58N10O6/c1-7-47(13-17-54(6)44(60)33-24-52-53-40(33)28(2)3)34(25-51-43(59)37-21-31-9-15-49-27-39(31)63-37)41(47)56-16-10-35(57(56)29(4)5)45(61)55-18-11-46(12-19-55)22-32(46)23-50-42(58)36-20-30-8-14-48-26-38(30)62-36/h8-10,14-16,20-21,24,26-29,32,34,41,43,51,59H,7,11-13,17-19,22-23,25H2,1-6H3,(H-,50,52,53,58,60)/p+1
InChIKeyFUKOHIMHLFLEKN-UHFFFAOYSA-O
MW860.05 g/mol
LogP6.17
Rot. Bonds16

About N-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide

N-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide (PubChem CID 123442735) has the molecular formula C47H59N10O6+ and a molecular weight of 860.05 g/mol. Its IUPAC name is N-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide
PubChem CID123442735
Molecular FormulaC47H59N10O6+
Molecular Weight860.05 g/mol
Exact Mass859.46
IUPAC NameN-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide
SMILESCCC1(CCN(C)C(=O)c2cn[nH]c2C(C)C)C(CNC(O)c2cc3ccncc3o2)C1[n+]1ccc(C(=O)N2CCC3(CC2)CC3CNC(=O)c2cc3ccncc3o2)n1C(C)C
InChIInChI=1S/C47H58N10O6/c1-7-47(13-17-54(6)44(60)33-24-52-53-40(33)28(2)3)34(25-51-43(59)37-21-31-9-15-49-27-39(31)63-37)41(47)56-16-10-35(57(56)29(4)5)45(61)55-18-11-46(12-19-55)22-32(46)23-50-42(58)36-20-30-8-14-48-26-38(30)62-36/h8-10,14-16,20-21,24,26-29,32,34,41,43,51,59H,7,11-13,17-19,22-23,25H2,1-6H3,(H-,50,52,53,58,60)/p+1
InChIKeyFUKOHIMHLFLEKN-UHFFFAOYSA-O
XLogP6.17
TPSA191.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.05
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide (CID 123442735) is N-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide is CCC1(CCN(C)C(=O)c2cn[nH]c2C(C)C)C(CNC(O)c2cc3ccncc3o2)C1[n+]1ccc(C(=O)N2CCC3(CC2)CC3CNC(=O)c2cc3ccncc3o2)n1C(C)C.
What is the InChIKey of N-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide?
The InChIKey is FUKOHIMHLFLEKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H58N10O6/c1-7-47(13-17-54(6)44(60)33-24-52-53-40(33)28(2)3)34(25-51-43(59)37-21-31-9-15-49-27-39(31)63-37)41(47)56-16-10-35(57(56)29(4)5)45(61)55-18-11-46(12-19-55)22-32(46)23-50-42(58)36-20-30-8-14-48-26-38(30)62-36/h8-10,14-16,20-21,24,26-29,32,34,41,43,51,59H,7,11-13,17-19,22-23,25H2,1-6H3,(H-,50,52,53,58,60)/p+1.
What are the key properties of N-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide?
N-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide has a molecular weight of 860.05 g/mol, XLogP of 6.17, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[1-[2-ethyl-3-[[[furo[2,3-c]pyridin-2-yl(hydroxy)methyl]amino]methyl]-2-[2-[methyl-(5-propan-2-yl-1H-pyrazole-4-carbonyl)amino]ethyl]cyclopropyl]-2-propan-2-ylpyrazol-1-ium-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 123442735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).