(1S,4R,6S,7Z,14S,18R)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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

C39H49N7O8S2 — CID 46870162

IUPAC(1S,4R,6S,7Z,14S,18R)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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(N)=O)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C39H49N7O8S2/c1-21(2)29-20-55-35(42-29)28-17-32(26-14-15-31(53-4)22(3)33(26)41-28)54-24-16-30-34(47)44-39(37(49)45-56(51,52)25-12-13-25)18-23(39)10-8-6-5-7-9-11-27(43-38(40)50)36(48)46(30)19-24/h8,10,14-15,17,20-21,23-25,27,30H,5-7,9,11-13,16,18-19H2,1-4H3,(H,44,47)(H,45,49)(H3,40,43,50)/b10-8-/t23-,24-,27+,30+,39-/m1/s1
InChIKeyACRYBNSAYWZCTH-BBGRAAFSSA-N
MW808.00 g/mol
LogP4.19
Rot. Bonds9

About (1S,4R,6S,7Z,14S,18R)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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 46870162) has the molecular formula C39H49N7O8S2 and a molecular weight of 808.00 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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 CID46870162
Molecular FormulaC39H49N7O8S2
Molecular Weight808.00 g/mol
Exact Mass807.31
IUPAC Name(1S,4R,6S,7Z,14S,18R)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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(N)=O)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C39H49N7O8S2/c1-21(2)29-20-55-35(42-29)28-17-32(26-14-15-31(53-4)22(3)33(26)41-28)54-24-16-30-34(47)44-39(37(49)45-56(51,52)25-12-13-25)18-23(39)10-8-6-5-7-9-11-27(43-38(40)50)36(48)46(30)19-24/h8,10,14-15,17,20-21,23-25,27,30H,5-7,9,11-13,16,18-19H2,1-4H3,(H,44,47)(H,45,49)(H3,40,43,50)/b10-8-/t23-,24-,27+,30+,39-/m1/s1
InChIKeyACRYBNSAYWZCTH-BBGRAAFSSA-N
XLogP4.19
TPSA212.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.00
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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 46870162) is (1S,4R,6S,7Z,14S,18R)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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(N)=O)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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 ACRYBNSAYWZCTH-BBGRAAFSSA-N. The full InChI is InChI=1S/C39H49N7O8S2/c1-21(2)29-20-55-35(42-29)28-17-32(26-14-15-31(53-4)22(3)33(26)41-28)54-24-16-30-34(47)44-39(37(49)45-56(51,52)25-12-13-25)18-23(39)10-8-6-5-7-9-11-27(43-38(40)50)36(48)46(30)19-24/h8,10,14-15,17,20-21,23-25,27,30H,5-7,9,11-13,16,18-19H2,1-4H3,(H,44,47)(H,45,49)(H3,40,43,50)/b10-8-/t23-,24-,27+,30+,39-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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 808.00 g/mol, XLogP of 4.19, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-14-(carbamoylamino)-N-cyclopropylsulfonyl-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 46870162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).