N-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione

C91H105N7O14S2 — CID 159917877

IUPACN-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
SMILESC=CCCNC(=O)Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3)cc2)c(C2CCCCC2)c2ccc(C(=O)CS(=O)(=O)CC=C)cc21.O=C1CCC/C=C\CS(=O)(=O)CC(=O)c2ccc3c(C4CCCCC4)c(-c4ccc(OCc5cc(N6CCCC6=O)ccc5N5CCOCC5)cc4)n(c3c2)C1
InChIInChI=1S/C46H54N4O7S.C45H51N3O7S/c1-3-5-21-47-43(52)30-50-41-29-35(42(51)32-58(54,55)27-4-2)15-19-39(41)45(33-10-7-6-8-11-33)46(50)34-13-17-38(18-14-34)57-31-36-28-37(49-22-9-12-44(49)53)16-20-40(36)48-23-25-56-26-24-48;49-37-11-6-1-2-7-26-56(52,53)31-42(50)34-15-19-39-41(28-34)48(29-37)45(44(39)32-9-4-3-5-10-32)33-13-17-38(18-14-33)55-30-35-27-36(47-21-8-12-43(47)51)16-20-40(35)46-22-24-54-25-23-46/h3-4,13-20,28-29,33H,1-2,5-12,21-27,30-32H2,(H,47,52);2,7,13-20,27-28,32H,1,3-6,8-12,21-26,29-31H2/b;7-2-
InChIKeyNYADHANPNGUKNG-XNSQJYHGSA-N
MW1585.01 g/mol
LogP15.18
Rot. Bonds24

About N-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione

N-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione (PubChem CID 159917877) has the molecular formula C91H105N7O14S2 and a molecular weight of 1585.01 g/mol. Its IUPAC name is N-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione.

Molecular Properties

Compound NameN-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
PubChem CID159917877
Molecular FormulaC91H105N7O14S2
Molecular Weight1585.01 g/mol
Exact Mass1583.72
IUPAC NameN-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
SMILESC=CCCNC(=O)Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3)cc2)c(C2CCCCC2)c2ccc(C(=O)CS(=O)(=O)CC=C)cc21.O=C1CCC/C=C\CS(=O)(=O)CC(=O)c2ccc3c(C4CCCCC4)c(-c4ccc(OCc5cc(N6CCCC6=O)ccc5N5CCOCC5)cc4)n(c3c2)C1
InChIInChI=1S/C46H54N4O7S.C45H51N3O7S/c1-3-5-21-47-43(52)30-50-41-29-35(42(51)32-58(54,55)27-4-2)15-19-39(41)45(33-10-7-6-8-11-33)46(50)34-13-17-38(18-14-34)57-31-36-28-37(49-22-9-12-44(49)53)16-20-40(36)48-23-25-56-26-24-48;49-37-11-6-1-2-7-26-56(52,53)31-42(50)34-15-19-39-41(28-34)48(29-37)45(44(39)32-9-4-3-5-10-32)33-13-17-38(18-14-33)55-30-35-27-36(47-21-8-12-43(47)51)16-20-40(35)46-22-24-54-25-23-46/h3-4,13-20,28-29,33H,1-2,5-12,21-27,30-32H2,(H,47,52);2,7,13-20,27-28,32H,1,3-6,8-12,21-26,29-31H2/b;7-2-
InChIKeyNYADHANPNGUKNG-XNSQJYHGSA-N
XLogP15.18
TPSA242.47 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.01
LogP ≤ 515.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione?
The IUPAC name of N-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione (CID 159917877) is N-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione.
What is the SMILES notation for N-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione?
The canonical SMILES for N-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione is C=CCCNC(=O)Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3)cc2)c(C2CCCCC2)c2ccc(C(=O)CS(=O)(=O)CC=C)cc21.O=C1CCC/C=C\CS(=O)(=O)CC(=O)c2ccc3c(C4CCCCC4)c(-c4ccc(OCc5cc(N6CCCC6=O)ccc5N5CCOCC5)cc4)n(c3c2)C1.
What is the InChIKey of N-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione?
The InChIKey is NYADHANPNGUKNG-XNSQJYHGSA-N. The full InChI is InChI=1S/C46H54N4O7S.C45H51N3O7S/c1-3-5-21-47-43(52)30-50-41-29-35(42(51)32-58(54,55)27-4-2)15-19-39(41)45(33-10-7-6-8-11-33)46(50)34-13-17-38(18-14-34)57-31-36-28-37(49-22-9-12-44(49)53)16-20-40(36)48-23-25-56-26-24-48;49-37-11-6-1-2-7-26-56(52,53)31-42(50)34-15-19-39-41(28-34)48(29-37)45(44(39)32-9-4-3-5-10-32)33-13-17-38(18-14-33)55-30-35-27-36(47-21-8-12-43(47)51)16-20-40(35)46-22-24-54-25-23-46/h3-4,13-20,28-29,33H,1-2,5-12,21-27,30-32H2,(H,47,52);2,7,13-20,27-28,32H,1,3-6,8-12,21-26,29-31H2/b;7-2-.
What are the key properties of N-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione?
N-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione has a molecular weight of 1585.01 g/mol, XLogP of 15.18, 24 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-2-[3-cyclohexyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-6-(2-prop-2-enylsulfonylacetyl)indol-1-yl]acetamide;(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10λ6-thia-1-azatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione is sourced from PubChem (CID 159917877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).