(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C39H49N5O7S2 — CID 44562433

IUPAC(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCCc1c(OC)ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc12
InChIInChI=1S/C39H49N5O7S2/c1-6-26-32(50-5)15-14-27-33(19-30(40-34(26)27)36-41-31(21-52-36)22(2)3)51-24-17-28-29(18-24)37(46)44(4)16-10-8-7-9-11-23-20-39(23,42-35(28)45)38(47)43-53(48,49)25-12-13-25/h9,11,14-15,19,21-25,28-29H,6-8,10,12-13,16-18,20H2,1-5H3,(H,42,45)(H,43,47)/b11-9-/t23-,24-,28-,29-,39-/m1/s1
InChIKeyYCTIAPQYAUBAHU-DESNFRNNSA-N
MW763.98 g/mol
LogP5.51
Rot. Bonds9

About (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 44562433) has the molecular formula C39H49N5O7S2 and a molecular weight of 763.98 g/mol. Its IUPAC name is (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID44562433
Molecular FormulaC39H49N5O7S2
Molecular Weight763.98 g/mol
Exact Mass763.31
IUPAC Name(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCCc1c(OC)ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc12
InChIInChI=1S/C39H49N5O7S2/c1-6-26-32(50-5)15-14-27-33(19-30(40-34(26)27)36-41-31(21-52-36)22(2)3)51-24-17-28-29(18-24)37(46)44(4)16-10-8-7-9-11-23-20-39(23,42-35(28)45)38(47)43-53(48,49)25-12-13-25/h9,11,14-15,19,21-25,28-29H,6-8,10,12-13,16-18,20H2,1-5H3,(H,42,45)(H,43,47)/b11-9-/t23-,24-,28-,29-,39-/m1/s1
InChIKeyYCTIAPQYAUBAHU-DESNFRNNSA-N
XLogP5.51
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.98
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 44562433) is (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is CCc1c(OC)ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc12.
What is the InChIKey of (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is YCTIAPQYAUBAHU-DESNFRNNSA-N. The full InChI is InChI=1S/C39H49N5O7S2/c1-6-26-32(50-5)15-14-27-33(19-30(40-34(26)27)36-41-31(21-52-36)22(2)3)51-24-17-28-29(18-24)37(46)44(4)16-10-8-7-9-11-23-20-39(23,42-35(28)45)38(47)43-53(48,49)25-12-13-25/h9,11,14-15,19,21-25,28-29H,6-8,10,12-13,16-18,20H2,1-5H3,(H,42,45)(H,43,47)/b11-9-/t23-,24-,28-,29-,39-/m1/s1.
What are the key properties of (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 763.98 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-ethyl-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 44562433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).