(1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide

C40H51N5O7S — CID 129035227

IUPAC(1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCCN(C)C(=O)[C@@H]4C3)cc(-c3cccc(C(C)C)n3)nc2c1C
InChIInChI=1S/C40H51N5O7S/c1-23(2)31-12-10-13-32(41-31)33-21-35(28-16-17-34(51-5)24(3)36(28)42-33)52-26-19-29-30(20-26)38(47)45(4)18-9-7-6-8-11-25-22-40(25,43-37(29)46)39(48)44-53(49,50)27-14-15-27/h10,12-13,16-17,21,23,25-27,29-30H,6-9,11,14-15,18-20,22H2,1-5H3,(H,43,46)(H,44,48)/t25-,26-,29-,30-,40-/m1/s1
InChIKeyHRMMJUCJFBPLNS-XIKFCXNYSA-N
MW745.94 g/mol
LogP5.42
Rot. Bonds8

About (1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide

(1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide (PubChem CID 129035227) has the molecular formula C40H51N5O7S and a molecular weight of 745.94 g/mol. Its IUPAC name is (1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide.

Molecular Properties

Compound Name(1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide
PubChem CID129035227
Molecular FormulaC40H51N5O7S
Molecular Weight745.94 g/mol
Exact Mass745.35
IUPAC Name(1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCCN(C)C(=O)[C@@H]4C3)cc(-c3cccc(C(C)C)n3)nc2c1C
InChIInChI=1S/C40H51N5O7S/c1-23(2)31-12-10-13-32(41-31)33-21-35(28-16-17-34(51-5)24(3)36(28)42-33)52-26-19-29-30(20-26)38(47)45(4)18-9-7-6-8-11-25-22-40(25,43-37(29)46)39(48)44-53(49,50)27-14-15-27/h10,12-13,16-17,21,23,25-27,29-30H,6-9,11,14-15,18-20,22H2,1-5H3,(H,43,46)(H,44,48)/t25-,26-,29-,30-,40-/m1/s1
InChIKeyHRMMJUCJFBPLNS-XIKFCXNYSA-N
XLogP5.42
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.94
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide with MolForge

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Related Compounds

(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,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)-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
(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
ethyl (1R,4R,6S,7Z,15R,17R)-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-carboxylate
CID 66908394
(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
(1R,4R,6S,7Z,9E,15R,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]octadeca-7,9-diene-4-carboxamide
CID 44820634
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,7Z,16R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-phenyl-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 51041368
cyclopropyl N-[(1R,4R,6S,7Z,15R,17R)-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-carbonyl]sulfamate
CID 46841515
(1R,4R,6R,15R,17R)-N-cyclopropylsulfonyl-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide
CID 163461460

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide?
The IUPAC name of (1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide (CID 129035227) is (1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide.
What is the SMILES notation for (1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide?
The canonical SMILES for (1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCCN(C)C(=O)[C@@H]4C3)cc(-c3cccc(C(C)C)n3)nc2c1C.
What is the InChIKey of (1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide?
The InChIKey is HRMMJUCJFBPLNS-XIKFCXNYSA-N. The full InChI is InChI=1S/C40H51N5O7S/c1-23(2)31-12-10-13-32(41-31)33-21-35(28-16-17-34(51-5)24(3)36(28)42-33)52-26-19-29-30(20-26)38(47)45(4)18-9-7-6-8-11-25-22-40(25,43-37(29)46)39(48)44-53(49,50)27-14-15-27/h10,12-13,16-17,21,23,25-27,29-30H,6-9,11,14-15,18-20,22H2,1-5H3,(H,43,46)(H,44,48)/t25-,26-,29-,30-,40-/m1/s1.
What are the key properties of (1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide?
(1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide has a molecular weight of 745.94 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R,15R,17R)-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]octadecane-4-carboxamide is sourced from PubChem (CID 129035227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).