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

C34H39N5O7S2 — CID 44580218

IUPAC(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCCC(=O)N4C3)cc(-c3cscn3)nc2c1
InChIInChI=1S/C34H39N5O7S2/c1-45-22-10-13-25-26(14-22)36-27(28-19-47-20-35-28)16-30(25)46-23-15-29-32(41)37-34(33(42)38-48(43,44)24-11-12-24)17-21(34)8-6-4-2-3-5-7-9-31(40)39(29)18-23/h6,8,10,13-14,16,19-21,23-24,29H,2-5,7,9,11-12,15,17-18H2,1H3,(H,37,41)(H,38,42)/b8-6-/t21-,23-,29+,34-/m1/s1
InChIKeyJQKCRTAXYXOUTE-NNKKGTMLSA-N
MW693.85 g/mol
LogP4.11
Rot. Bonds7

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

(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 44580218) has the molecular formula C34H39N5O7S2 and a molecular weight of 693.85 g/mol. Its IUPAC name is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-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,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID44580218
Molecular FormulaC34H39N5O7S2
Molecular Weight693.85 g/mol
Exact Mass693.23
IUPAC Name(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCCC(=O)N4C3)cc(-c3cscn3)nc2c1
InChIInChI=1S/C34H39N5O7S2/c1-45-22-10-13-25-26(14-22)36-27(28-19-47-20-35-28)16-30(25)46-23-15-29-32(41)37-34(33(42)38-48(43,44)24-11-12-24)17-21(34)8-6-4-2-3-5-7-9-31(40)39(29)18-23/h6,8,10,13-14,16,19-21,23-24,29H,2-5,7,9,11-12,15,17-18H2,1H3,(H,37,41)(H,38,42)/b8-6-/t21-,23-,29+,34-/m1/s1
InChIKeyJQKCRTAXYXOUTE-NNKKGTMLSA-N
XLogP4.11
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.85
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-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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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-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,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 44580218) is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-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,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-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,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCCC(=O)N4C3)cc(-c3cscn3)nc2c1.
What is the InChIKey of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is JQKCRTAXYXOUTE-NNKKGTMLSA-N. The full InChI is InChI=1S/C34H39N5O7S2/c1-45-22-10-13-25-26(14-22)36-27(28-19-47-20-35-28)16-30(25)46-23-15-29-32(41)37-34(33(42)38-48(43,44)24-11-12-24)17-21(34)8-6-4-2-3-5-7-9-31(40)39(29)18-23/h6,8,10,13-14,16,19-21,23-24,29H,2-5,7,9,11-12,15,17-18H2,1H3,(H,37,41)(H,38,42)/b8-6-/t21-,23-,29+,34-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 693.85 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 44580218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).