(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C45H59N7O9S2 — CID 46870215

IUPAC(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-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\CCCCC[C@H](NC(=O)N5CCC(CO)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C45H59N7O9S2/c1-26(2)35-25-62-41(47-35)34-21-38(32-14-15-37(60-4)27(3)39(32)46-34)61-30-20-36-40(54)49-45(43(56)50-63(58,59)31-12-13-31)22-29(45)10-8-6-5-7-9-11-33(42(55)52(36)23-30)48-44(57)51-18-16-28(24-53)17-19-51/h8,10,14-15,21,25-26,28-31,33,36,53H,5-7,9,11-13,16-20,22-24H2,1-4H3,(H,48,57)(H,49,54)(H,50,56)/b10-8-/t29-,30-,33+,36+,45-/m1/s1
InChIKeyDEDMISIPTNPAIN-PIRWDWGWSA-N
MW906.14 g/mol
LogP4.93
Rot. Bonds10

About (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 46870215) has the molecular formula C45H59N7O9S2 and a molecular weight of 906.14 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID46870215
Molecular FormulaC45H59N7O9S2
Molecular Weight906.14 g/mol
Exact Mass905.38
IUPAC Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-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\CCCCC[C@H](NC(=O)N5CCC(CO)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C45H59N7O9S2/c1-26(2)35-25-62-41(47-35)34-21-38(32-14-15-37(60-4)27(3)39(32)46-34)61-30-20-36-40(54)49-45(43(56)50-63(58,59)31-12-13-31)22-29(45)10-8-6-5-7-9-11-33(42(55)52(36)23-30)48-44(57)51-18-16-28(24-53)17-19-51/h8,10,14-15,21,25-26,28-31,33,36,53H,5-7,9,11-13,16-20,22-24H2,1-4H3,(H,48,57)(H,49,54)(H,50,56)/b10-8-/t29-,30-,33+,36+,45-/m1/s1
InChIKeyDEDMISIPTNPAIN-PIRWDWGWSA-N
XLogP4.93
TPSA209.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.14
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 46870215) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-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\CCCCC[C@H](NC(=O)N5CCC(CO)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is DEDMISIPTNPAIN-PIRWDWGWSA-N. The full InChI is InChI=1S/C45H59N7O9S2/c1-26(2)35-25-62-41(47-35)34-21-38(32-14-15-37(60-4)27(3)39(32)46-34)61-30-20-36-40(54)49-45(43(56)50-63(58,59)31-12-13-31)22-29(45)10-8-6-5-7-9-11-33(42(55)52(36)23-30)48-44(57)51-18-16-28(24-53)17-19-51/h8,10,14-15,21,25-26,28-31,33,36,53H,5-7,9,11-13,16-20,22-24H2,1-4H3,(H,48,57)(H,49,54)(H,50,56)/b10-8-/t29-,30-,33+,36+,45-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 906.14 g/mol, XLogP of 4.93, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 46870215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).