(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[(8-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-yl)oxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C33H40N4O9S — CID 70302449

IUPAC(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[(8-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-yl)oxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c2ccc3c(c2n1)OCO3
InChIInChI=1S/C33H40N4O9S/c1-3-43-27-16-26(22-11-12-25-29(28(22)34-27)45-18-44-25)46-20-14-23-24(15-20)31(39)37(2)13-7-5-4-6-8-19-17-33(19,35-30(23)38)32(40)36-47(41,42)21-9-10-21/h6,8,11-12,16,19-21,23-24H,3-5,7,9-10,13-15,17-18H2,1-2H3,(H,35,38)(H,36,40)/b8-6-/t19-,20-,23-,24-,33-/m1/s1
InChIKeyFEBJFCFXFXZCLS-STWYIARQSA-N
MW668.77 g/mol
LogP2.82
Rot. Bonds7

About (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[(8-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-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-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-yl)oxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 70302449) has the molecular formula C33H40N4O9S and a molecular weight of 668.77 g/mol. Its IUPAC name is (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[(8-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-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-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-yl)oxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID70302449
Molecular FormulaC33H40N4O9S
Molecular Weight668.77 g/mol
Exact Mass668.25
IUPAC Name(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[(8-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-yl)oxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c2ccc3c(c2n1)OCO3
InChIInChI=1S/C33H40N4O9S/c1-3-43-27-16-26(22-11-12-25-29(28(22)34-27)45-18-44-25)46-20-14-23-24(15-20)31(39)37(2)13-7-5-4-6-8-19-17-33(19,35-30(23)38)32(40)36-47(41,42)21-9-10-21/h6,8,11-12,16,19-21,23-24H,3-5,7,9-10,13-15,17-18H2,1-2H3,(H,35,38)(H,36,40)/b8-6-/t19-,20-,23-,24-,33-/m1/s1
InChIKeyFEBJFCFXFXZCLS-STWYIARQSA-N
XLogP2.82
TPSA162.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.77
LogP ≤ 52.82
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-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-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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Related Compounds

(1R,4S,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-(2-ethoxy-8-methylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 24897929
(1R,4S,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 24897709
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 66908360
(1R,4R,6S,7Z,16R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 118401552
(1R,4R,6S,7Z,15R,17R)-17-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 91532386
(7Z)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 66871580
N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 66871583
(1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-(2,6-dimethoxypyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 90757456
(7E)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 66871220
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 11296925
(1S,4R,6R,7E,15S,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-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 124835978
(1R,4R,7Z)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-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 66908309

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[(8-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-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-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-yl)oxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 70302449) is (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[(8-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-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-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-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-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-yl)oxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c2ccc3c(c2n1)OCO3.
What is the InChIKey of (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[(8-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-yl)oxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is FEBJFCFXFXZCLS-STWYIARQSA-N. The full InChI is InChI=1S/C33H40N4O9S/c1-3-43-27-16-26(22-11-12-25-29(28(22)34-27)45-18-44-25)46-20-14-23-24(15-20)31(39)37(2)13-7-5-4-6-8-19-17-33(19,35-30(23)38)32(40)36-47(41,42)21-9-10-21/h6,8,11-12,16,19-21,23-24H,3-5,7,9-10,13-15,17-18H2,1-2H3,(H,35,38)(H,36,40)/b8-6-/t19-,20-,23-,24-,33-/m1/s1.
What are the key properties of (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[(8-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-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-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-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 668.77 g/mol, XLogP of 2.82, 7 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-ethoxy-[1,3]dioxolo[4,5-h]quinolin-6-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 70302449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).