(10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione

C42H54F3N9O5 — CID 146117478

IUPAC(10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione
SMILESCN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCOc2cc(C(F)(F)F)cc(n2)-c2cccc(c2)C(=O)N2C[C@H](OCc4cn(CCN5CCCCC5)nn4)C[C@H]2C3=O)CC1
InChIInChI=1S/C42H54F3N9O5/c1-49-13-16-51(17-14-49)39(55)21-29-8-12-52-25-32(29)9-19-58-38-23-33(42(43,44)45)22-36(46-38)30-6-5-7-31(20-30)40(56)54-27-35(24-37(54)41(52)57)59-28-34-26-53(48-47-34)18-15-50-10-3-2-4-11-50/h5-7,20,22-23,26,29,32,35,37H,2-4,8-19,21,24-25,27-28H2,1H3/t29-,32-,35+,37-/m0/s1
InChIKeyJIENAVACLSAMBN-WXCISTQWSA-N
MW821.95 g/mol
LogP4.06
Rot. Bonds8

About (10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione

(10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione (PubChem CID 146117478) has the molecular formula C42H54F3N9O5 and a molecular weight of 821.95 g/mol. Its IUPAC name is (10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione.

Molecular Properties

Compound Name(10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione
PubChem CID146117478
Molecular FormulaC42H54F3N9O5
Molecular Weight821.95 g/mol
Exact Mass821.42
IUPAC Name(10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione
SMILESCN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCOc2cc(C(F)(F)F)cc(n2)-c2cccc(c2)C(=O)N2C[C@H](OCc4cn(CCN5CCCCC5)nn4)C[C@H]2C3=O)CC1
InChIInChI=1S/C42H54F3N9O5/c1-49-13-16-51(17-14-49)39(55)21-29-8-12-52-25-32(29)9-19-58-38-23-33(42(43,44)45)22-36(46-38)30-6-5-7-31(20-30)40(56)54-27-35(24-37(54)41(52)57)59-28-34-26-53(48-47-34)18-15-50-10-3-2-4-11-50/h5-7,20,22-23,26,29,32,35,37H,2-4,8-19,21,24-25,27-28H2,1H3/t29-,32-,35+,37-/m0/s1
InChIKeyJIENAVACLSAMBN-WXCISTQWSA-N
XLogP4.06
TPSA129.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.95
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione with MolForge

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Related Compounds

(10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione
CID 146117446
2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]-N-methyl-N-propylacetamide
CID 146117479
2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]-N-propan-2-ylacetamide
CID 146117441
N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide
CID 146117466
N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide
CID 146117458
(4S,9R,22R,23S)-7-benzyl-23-(2-oxo-2-pyrrolidin-1-ylethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-triene-2,13-dione
CID 146117394
(5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
CID 146117242
(3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione
CID 146117058
1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 39958651
1-piperidin-1-yl-2-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819609
1-morpholin-4-yl-2-[3-[6-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110255279
(3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 172550652

Frequently Asked Questions

What is the IUPAC name of (10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione?
The IUPAC name of (10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione (CID 146117478) is (10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione.
What is the SMILES notation for (10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione?
The canonical SMILES for (10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione is CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCOc2cc(C(F)(F)F)cc(n2)-c2cccc(c2)C(=O)N2C[C@H](OCc4cn(CCN5CCCCC5)nn4)C[C@H]2C3=O)CC1.
What is the InChIKey of (10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione?
The InChIKey is JIENAVACLSAMBN-WXCISTQWSA-N. The full InChI is InChI=1S/C42H54F3N9O5/c1-49-13-16-51(17-14-49)39(55)21-29-8-12-52-25-32(29)9-19-58-38-23-33(42(43,44)45)22-36(46-38)30-6-5-7-31(20-30)40(56)54-27-35(24-37(54)41(52)57)59-28-34-26-53(48-47-34)18-15-50-10-3-2-4-11-50/h5-7,20,22-23,26,29,32,35,37H,2-4,8-19,21,24-25,27-28H2,1H3/t29-,32-,35+,37-/m0/s1.
What are the key properties of (10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione?
(10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione has a molecular weight of 821.95 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione is sourced from PubChem (CID 146117478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).