(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C35H38N6O7S — CID 58359778

IUPAC(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESO=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@@H]2/C=C\CCCCCCC(=O)N2C[C@H](Oc3cc(-c4ccco4)nc4c5ccccc5nn34)C[C@@H]12
InChIInChI=1S/C35H38N6O7S/c42-30-14-6-4-2-1-3-5-10-22-20-35(22,34(44)39-49(45,46)24-15-16-24)37-33(43)28-18-23(21-40(28)30)48-31-19-27(29-13-9-17-47-29)36-32-25-11-7-8-12-26(25)38-41(31)32/h5,7-13,17,19,22-24,28H,1-4,6,14-16,18,20-21H2,(H,37,43)(H,39,44)/b10-5-/t22-,23+,28-,35+/m0/s1
InChIKeyYQQUVBMCAMSHEY-KIKGFYCJSA-N
MW686.79 g/mol
LogP3.88
Rot. Bonds6

About (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58359778) has the molecular formula C35H38N6O7S and a molecular weight of 686.79 g/mol. Its IUPAC name is (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID58359778
Molecular FormulaC35H38N6O7S
Molecular Weight686.79 g/mol
Exact Mass686.25
IUPAC Name(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESO=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@@H]2/C=C\CCCCCCC(=O)N2C[C@H](Oc3cc(-c4ccco4)nc4c5ccccc5nn34)C[C@@H]12
InChIInChI=1S/C35H38N6O7S/c42-30-14-6-4-2-1-3-5-10-22-20-35(22,34(44)39-49(45,46)24-15-16-24)37-33(43)28-18-23(21-40(28)30)48-31-19-27(29-13-9-17-47-29)36-32-25-11-7-8-12-26(25)38-41(31)32/h5,7-13,17,19,22-24,28H,1-4,6,14-16,18,20-21H2,(H,37,43)(H,39,44)/b10-5-/t22-,23+,28-,35+/m0/s1
InChIKeyYQQUVBMCAMSHEY-KIKGFYCJSA-N
XLogP3.88
TPSA165.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.79
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

1-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-fluorophenethyl)-6-(furan-2-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44048055
N-(3,4-difluorophenyl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(furan-2-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44048047
[5-(Furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 3148180
1-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(furan-2-ylmethyl)-6-(4-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44047579
1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(furan-2-yl)-3-methyl-N-((tetrahydrofuran-2-yl)methyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44048032
N-(4-(dimethylamino)phenyl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(furan-2-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44048045
N-cyclopropyl-1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(furan-2-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44048054
1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(furan-2-yl)-N-(3-methoxypropyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44048090
1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(furan-2-yl)-N-(2-methoxyphenethyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44048116
N-(4-butylphenyl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(furan-2-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44048134
1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44048142
N-(3-acetylphenyl)-1-(1,1-dioxo-1lambda6-thiolan-3-yl)-6-(furan-2-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44048147

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58359778) is (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@@H]2/C=C\CCCCCCC(=O)N2C[C@H](Oc3cc(-c4ccco4)nc4c5ccccc5nn34)C[C@@H]12.
What is the InChIKey of (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is YQQUVBMCAMSHEY-KIKGFYCJSA-N. The full InChI is InChI=1S/C35H38N6O7S/c42-30-14-6-4-2-1-3-5-10-22-20-35(22,34(44)39-49(45,46)24-15-16-24)37-33(43)28-18-23(21-40(28)30)48-31-19-27(29-13-9-17-47-29)36-32-25-11-7-8-12-26(25)38-41(31)32/h5,7-13,17,19,22-24,28H,1-4,6,14-16,18,20-21H2,(H,37,43)(H,39,44)/b10-5-/t22-,23+,28-,35+/m0/s1.
What are the key properties of (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 686.79 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58359778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).