N-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane

C40H57FN6O5S — CID 158834749

IUPACN-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane
SMILESCCCCC(C)CC.COc1cc2c(cc1OC)-c1nn(CCOCCNC(=O)CCCCC3SCC4NC(=O)NC43)c(Nc3cccc(F)c3)c1C2
InChIInChI=1S/C32H39FN6O5S.C8H18/c1-42-25-15-19-14-23-29(22(19)17-26(25)43-2)38-39(31(23)35-21-7-5-6-20(33)16-21)11-13-44-12-10-34-28(40)9-4-3-8-27-30-24(18-45-27)36-32(41)37-30;1-4-6-7-8(3)5-2/h5-7,15-17,24,27,30,35H,3-4,8-14,18H2,1-2H3,(H,34,40)(H2,36,37,41);8H,4-7H2,1-3H3
InChIKeyIXMLKRVSIQOQQG-UHFFFAOYSA-N
MW753.00 g/mol
LogP7.44
Rot. Bonds19

About N-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane

N-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane (PubChem CID 158834749) has the molecular formula C40H57FN6O5S and a molecular weight of 753.00 g/mol. Its IUPAC name is N-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane.

Molecular Properties

Compound NameN-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane
PubChem CID158834749
Molecular FormulaC40H57FN6O5S
Molecular Weight753.00 g/mol
Exact Mass752.41
IUPAC NameN-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane
SMILESCCCCC(C)CC.COc1cc2c(cc1OC)-c1nn(CCOCCNC(=O)CCCCC3SCC4NC(=O)NC43)c(Nc3cccc(F)c3)c1C2
InChIInChI=1S/C32H39FN6O5S.C8H18/c1-42-25-15-19-14-23-29(22(19)17-26(25)43-2)38-39(31(23)35-21-7-5-6-20(33)16-21)11-13-44-12-10-34-28(40)9-4-3-8-27-30-24(18-45-27)36-32(41)37-30;1-4-6-7-8(3)5-2/h5-7,15-17,24,27,30,35H,3-4,8-14,18H2,1-2H3,(H,34,40)(H2,36,37,41);8H,4-7H2,1-3H3
InChIKeyIXMLKRVSIQOQQG-UHFFFAOYSA-N
XLogP7.44
TPSA127.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane with MolForge

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Related Compounds

N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane
CID 157236545
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 91886230
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 95709929
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 124787398
N-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144709782
N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 90367553
N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]anilino]-2-methoxyphenoxy]ethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 90367551
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]pentanamide
CID 98590386
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 170360280
6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 155148460
N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 91188850
N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxypropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 90369618

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane?
The IUPAC name of N-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane (CID 158834749) is N-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane.
What is the SMILES notation for N-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane?
The canonical SMILES for N-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane is CCCCC(C)CC.COc1cc2c(cc1OC)-c1nn(CCOCCNC(=O)CCCCC3SCC4NC(=O)NC43)c(Nc3cccc(F)c3)c1C2.
What is the InChIKey of N-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane?
The InChIKey is IXMLKRVSIQOQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O5S.C8H18/c1-42-25-15-19-14-23-29(22(19)17-26(25)43-2)38-39(31(23)35-21-7-5-6-20(33)16-21)11-13-44-12-10-34-28(40)9-4-3-8-27-30-24(18-45-27)36-32(41)37-30;1-4-6-7-8(3)5-2/h5-7,15-17,24,27,30,35H,3-4,8-14,18H2,1-2H3,(H,34,40)(H2,36,37,41);8H,4-7H2,1-3H3.
What are the key properties of N-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane?
N-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane has a molecular weight of 753.00 g/mol, XLogP of 7.44, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane is sourced from PubChem (CID 158834749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).