(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C39H46N6O8S — CID 59312849

IUPAC(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc(CN2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4cc(OC)nc(-c5ccccc5)n4)CN3C2=O)cc1
InChIInChI=1S/C39H46N6O8S/c1-51-29-16-14-26(15-17-29)24-44-20-10-5-3-4-9-13-28-23-39(28,37(47)43-54(49,50)31-18-19-31)42-36(46)32-21-30(25-45(32)38(44)48)53-34-22-33(52-2)40-35(41-34)27-11-7-6-8-12-27/h6-9,11-17,22,28,30-32H,3-5,10,18-21,23-25H2,1-2H3,(H,42,46)(H,43,47)/b13-9-/t28-,30-,32+,39-/m1/s1
InChIKeyIZHIETAWQZPNNF-UMRWKVPOSA-N
MW758.90 g/mol
LogP4.22
Rot. Bonds10

About (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 59312849) has the molecular formula C39H46N6O8S and a molecular weight of 758.90 g/mol. Its IUPAC name is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID59312849
Molecular FormulaC39H46N6O8S
Molecular Weight758.90 g/mol
Exact Mass758.31
IUPAC Name(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc(CN2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4cc(OC)nc(-c5ccccc5)n4)CN3C2=O)cc1
InChIInChI=1S/C39H46N6O8S/c1-51-29-16-14-26(15-17-29)24-44-20-10-5-3-4-9-13-28-23-39(28,37(47)43-54(49,50)31-18-19-31)42-36(46)32-21-30(25-45(32)38(44)48)53-34-22-33(52-2)40-35(41-34)27-11-7-6-8-12-27/h6-9,11-17,22,28,30-32H,3-5,10,18-21,23-25H2,1-2H3,(H,42,46)(H,43,47)/b13-9-/t28-,30-,32+,39-/m1/s1
InChIKeyIZHIETAWQZPNNF-UMRWKVPOSA-N
XLogP4.22
TPSA169.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.90
LogP ≤ 54.22
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-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinazolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 70315998
(1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59312853
(1S,4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 59312806
ethyl 3-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-1,3,14-triazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
CID 173095906
(1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 90816496
N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 66870829
CID 59990358
CID 59990358
(1S,4R,14S,18R)-14-amino-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91252097
(7Z)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67405397
(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91118801
(7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 67387464
(1S,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;molecular hydrogen
CID 143401664

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 59312849) is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc(CN2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4cc(OC)nc(-c5ccccc5)n4)CN3C2=O)cc1.
What is the InChIKey of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is IZHIETAWQZPNNF-UMRWKVPOSA-N. The full InChI is InChI=1S/C39H46N6O8S/c1-51-29-16-14-26(15-17-29)24-44-20-10-5-3-4-9-13-28-23-39(28,37(47)43-54(49,50)31-18-19-31)42-36(46)32-21-30(25-45(32)38(44)48)53-34-22-33(52-2)40-35(41-34)27-11-7-6-8-12-27/h6-9,11-17,22,28,30-32H,3-5,10,18-21,23-25H2,1-2H3,(H,42,46)(H,43,47)/b13-9-/t28-,30-,32+,39-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 758.90 g/mol, XLogP of 4.22, 10 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-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 59312849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).