9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide

C28H32F3N5O7 — CID 123921885

IUPAC9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide
SMILES[H]/N=C1\C(C(N)=O)C(=O)C(N(C)CC)C2CC3Cc4c(OC(F)(F)F)c5c(c(O)c4C(=O)C3C(=O)C12O)NCC1CCNC51
InChIInChI=1S/C28H32F3N5O7/c1-3-36(2)19-12-7-10-6-11-14(20(37)13(10)25(40)27(12,42)24(32)16(22(19)39)26(33)41)21(38)18-15(23(11)43-28(29,30)31)17-9(8-35-18)4-5-34-17/h9-10,12-13,16-17,19,32,34-35,38,42H,3-8H2,1-2H3,(H2,33,41)/b32-24+
InChIKeyPNKQRDPMJAWDMQ-FEZSWGLMSA-N
MW607.59 g/mol
LogP0.68
Rot. Bonds4

About 9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide

9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide (PubChem CID 123921885) has the molecular formula C28H32F3N5O7 and a molecular weight of 607.59 g/mol. Its IUPAC name is 9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide.

Molecular Properties

Compound Name9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide
PubChem CID123921885
Molecular FormulaC28H32F3N5O7
Molecular Weight607.59 g/mol
Exact Mass607.23
IUPAC Name9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide
SMILES[H]/N=C1\C(C(N)=O)C(=O)C(N(C)CC)C2CC3Cc4c(OC(F)(F)F)c5c(c(O)c4C(=O)C3C(=O)C12O)NCC1CCNC51
InChIInChI=1S/C28H32F3N5O7/c1-3-36(2)19-12-7-10-6-11-14(20(37)13(10)25(40)27(12,42)24(32)16(22(19)39)26(33)41)21(38)18-15(23(11)43-28(29,30)31)17-9(8-35-18)4-5-34-17/h9-10,12-13,16-17,19,32,34-35,38,42H,3-8H2,1-2H3,(H2,33,41)/b32-24+
InChIKeyPNKQRDPMJAWDMQ-FEZSWGLMSA-N
XLogP0.68
TPSA195.14 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.59
LogP ≤ 50.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyrrolidin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123206788
4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90993122
4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123964956
(3R,5S,6S,10S,19R)-6-(dimethylamino)-23-fluoro-10,15-dihydroxy-19-(2-methylpropyl)-7,9,11,13-tetraoxo-20-propyl-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),15,22-triene-8-carboxamide
CID 123346744
4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-(1-methylimidazol-2-yl)-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123504707
(4R,4aR,5aS,12aS)-9-acetyl-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123739990
(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
CID 123490119
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197
(1R,15S,19S,20S)-4,19-bis(dimethylamino)-10,15-dihydroxy-7-(2-methylbutan-2-yl)-12,14,16,18-tetraoxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9-triene-17-carboxamide
CID 123598013
(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91610140
4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123472393
7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123758055

Frequently Asked Questions

What is the IUPAC name of 9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide?
The IUPAC name of 9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide (CID 123921885) is 9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide.
What is the SMILES notation for 9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide?
The canonical SMILES for 9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide is [H]/N=C1\C(C(N)=O)C(=O)C(N(C)CC)C2CC3Cc4c(OC(F)(F)F)c5c(c(O)c4C(=O)C3C(=O)C12O)NCC1CCNC51.
What is the InChIKey of 9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide?
The InChIKey is PNKQRDPMJAWDMQ-FEZSWGLMSA-N. The full InChI is InChI=1S/C28H32F3N5O7/c1-3-36(2)19-12-7-10-6-11-14(20(37)13(10)25(40)27(12,42)24(32)16(22(19)39)26(33)41)21(38)18-15(23(11)43-28(29,30)31)17-9(8-35-18)4-5-34-17/h9-10,12-13,16-17,19,32,34-35,38,42H,3-8H2,1-2H3,(H2,33,41)/b32-24+.
What are the key properties of 9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide?
9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide has a molecular weight of 607.59 g/mol, XLogP of 0.68, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide is sourced from PubChem (CID 123921885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).