(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

C35H40N6O7S — CID 70315998

IUPAC(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
SMILESCOc1ccc2c(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)N4C3)nc(-c3ccccc3)nc2c1
InChIInChI=1S/C35H40N6O7S/c1-40-17-9-4-3-8-12-23-20-35(23,33(43)39-49(45,46)26-14-15-26)38-31(42)29-19-25(21-41(29)34(40)44)48-32-27-16-13-24(47-2)18-28(27)36-30(37-32)22-10-6-5-7-11-22/h5-8,10-13,16,18,23,25-26,29H,3-4,9,14-15,17,19-21H2,1-2H3,(H,38,42)(H,39,43)/b12-8-/t23-,25-,29+,35-/m1/s1
InChIKeyNPWMVTFUUVSLAA-IZZFXZBYSA-N
MW688.81 g/mol
LogP3.40
Rot. Bonds7

About (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

(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 (PubChem CID 70315998) has the molecular formula C35H40N6O7S and a molecular weight of 688.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70315998
Molecular FormulaC35H40N6O7S
Molecular Weight688.81 g/mol
Exact Mass688.27
IUPAC Name(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
SMILESCOc1ccc2c(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)N4C3)nc(-c3ccccc3)nc2c1
InChIInChI=1S/C35H40N6O7S/c1-40-17-9-4-3-8-12-23-20-35(23,33(43)39-49(45,46)26-14-15-26)38-31(42)29-19-25(21-41(29)34(40)44)48-32-27-16-13-24(47-2)18-28(27)36-30(37-32)22-10-6-5-7-11-22/h5-8,10-13,16,18,23,25-26,29H,3-4,9,14-15,17,19-21H2,1-2H3,(H,38,42)(H,39,43)/b12-8-/t23-,25-,29+,35-/m1/s1
InChIKeyNPWMVTFUUVSLAA-IZZFXZBYSA-N
XLogP3.40
TPSA160.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.81
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 173296849
(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
(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,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
(1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 90774271
(7Z)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 66870817
(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
CID 59990358
CID 59990358
(7Z)-17-(7-methoxy-8-methyl-2-phenylquinazolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 141253629
(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
(7Z)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 141253588

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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\CCCCN(C)C(=O)N4C3)nc(-c3ccccc3)nc2c1.
What is the InChIKey of (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?
The InChIKey is NPWMVTFUUVSLAA-IZZFXZBYSA-N. The full InChI is InChI=1S/C35H40N6O7S/c1-40-17-9-4-3-8-12-23-20-35(23,33(43)39-49(45,46)26-14-15-26)38-31(42)29-19-25(21-41(29)34(40)44)48-32-27-16-13-24(47-2)18-28(27)36-30(37-32)22-10-6-5-7-11-22/h5-8,10-13,16,18,23,25-26,29H,3-4,9,14-15,17,19-21H2,1-2H3,(H,38,42)(H,39,43)/b12-8-/t23-,25-,29+,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 688.81 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70315998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).