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

C43H57N7O8S2 — CID 46870055

IUPAC(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(diethylcarbamoylamino)-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
SMILESCCN(CC)C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)CN2C1=O
InChIInChI=1S/C43H57N7O8S2/c1-7-49(8-2)42(54)46-31-15-13-11-9-10-12-14-27-22-43(27,41(53)48-60(55,56)29-16-17-29)47-38(51)34-20-28(23-50(34)40(31)52)58-36-21-32(39-45-33(24-59-39)25(3)4)44-37-26(5)35(57-6)19-18-30(36)37/h12,14,18-19,21,24-25,27-29,31,34H,7-11,13,15-17,20,22-23H2,1-6H3,(H,46,54)(H,47,51)(H,48,53)/b14-12-/t27-,28-,31+,34+,43-/m1/s1
InChIKeyKDSBZXLCUUCDJW-XEZOFORCSA-N
MW864.10 g/mol
LogP5.57
Rot. Bonds11

About (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(diethylcarbamoylamino)-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-(diethylcarbamoylamino)-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 46870055) has the molecular formula C43H57N7O8S2 and a molecular weight of 864.10 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(diethylcarbamoylamino)-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-(diethylcarbamoylamino)-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 CID46870055
Molecular FormulaC43H57N7O8S2
Molecular Weight864.10 g/mol
Exact Mass863.37
IUPAC Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(diethylcarbamoylamino)-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
SMILESCCN(CC)C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)CN2C1=O
InChIInChI=1S/C43H57N7O8S2/c1-7-49(8-2)42(54)46-31-15-13-11-9-10-12-14-27-22-43(27,41(53)48-60(55,56)29-16-17-29)47-38(51)34-20-28(23-50(34)40(31)52)58-36-21-32(39-45-33(24-59-39)25(3)4)44-37-26(5)35(57-6)19-18-30(36)37/h12,14,18-19,21,24-25,27-29,31,34H,7-11,13,15-17,20,22-23H2,1-6H3,(H,46,54)(H,47,51)(H,48,53)/b14-12-/t27-,28-,31+,34+,43-/m1/s1
InChIKeyKDSBZXLCUUCDJW-XEZOFORCSA-N
XLogP5.57
TPSA189.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.10
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(diethylcarbamoylamino)-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-(diethylcarbamoylamino)-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-(diethylcarbamoylamino)-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 46870055) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(diethylcarbamoylamino)-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-(diethylcarbamoylamino)-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-(diethylcarbamoylamino)-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 CCN(CC)C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)CN2C1=O.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(diethylcarbamoylamino)-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 KDSBZXLCUUCDJW-XEZOFORCSA-N. The full InChI is InChI=1S/C43H57N7O8S2/c1-7-49(8-2)42(54)46-31-15-13-11-9-10-12-14-27-22-43(27,41(53)48-60(55,56)29-16-17-29)47-38(51)34-20-28(23-50(34)40(31)52)58-36-21-32(39-45-33(24-59-39)25(3)4)44-37-26(5)35(57-6)19-18-30(36)37/h12,14,18-19,21,24-25,27-29,31,34H,7-11,13,15-17,20,22-23H2,1-6H3,(H,46,54)(H,47,51)(H,48,53)/b14-12-/t27-,28-,31+,34+,43-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(diethylcarbamoylamino)-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-(diethylcarbamoylamino)-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 864.10 g/mol, XLogP of 5.57, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(diethylcarbamoylamino)-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 46870055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).