(1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride

C70H88BrClN10O8 — CID 167542480

IUPAC(1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride
SMILESCC(=O)c1nn2c3c(cc(Br)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CN.CNc1cc2c3c(c1)c(C(C)=O)nn3CC(=O)N1[C@H](C(=O)Cc3nc(C)ccc3C)C[C@@]3(CCC(=O)CCCCCC2)C[C@@H]13.Cl
InChIInChI=1S/C35H43N5O4.C34H39BrN4O4.CH5N.ClH/c1-21-11-12-22(2)37-28(21)17-30(43)29-18-35-14-13-26(42)10-8-6-5-7-9-24-15-25(36-4)16-27-33(23(3)41)38-39(34(24)27)20-32(44)40(29)31(35)19-35;1-20-10-11-21(2)36-27(20)16-29(42)28-17-34-13-12-25(41)9-7-5-4-6-8-23-14-24(35)15-26-32(22(3)40)37-38(33(23)26)19-31(43)39(28)30(34)18-34;1-2;/h11-12,15-16,29,31,36H,5-10,13-14,17-20H2,1-4H3;10-11,14-15,28,30H,4-9,12-13,16-19H2,1-3H3;2H2,1H3;1H/t29-,31+,35-;28-,30+,34-;;/m00../s1
InChIKeyUSXIRSFURLXPQY-NTNAVLOESA-N
MW1312.89 g/mol
LogP11.36
Rot. Bonds9

About (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride

(1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride (PubChem CID 167542480) has the molecular formula C70H88BrClN10O8 and a molecular weight of 1312.89 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride
PubChem CID167542480
Molecular FormulaC70H88BrClN10O8
Molecular Weight1312.89 g/mol
Exact Mass1310.57
IUPAC Name(1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride
SMILESCC(=O)c1nn2c3c(cc(Br)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CN.CNc1cc2c3c(c1)c(C(C)=O)nn3CC(=O)N1[C@H](C(=O)Cc3nc(C)ccc3C)C[C@@]3(CCC(=O)CCCCCC2)C[C@@H]13.Cl
InChIInChI=1S/C35H43N5O4.C34H39BrN4O4.CH5N.ClH/c1-21-11-12-22(2)37-28(21)17-30(43)29-18-35-14-13-26(42)10-8-6-5-7-9-24-15-25(36-4)16-27-33(23(3)41)38-39(34(24)27)20-32(44)40(29)31(35)19-35;1-20-10-11-21(2)36-27(20)16-29(42)28-17-34-13-12-25(41)9-7-5-4-6-8-23-14-24(35)15-26-32(22(3)40)37-38(33(23)26)19-31(43)39(28)30(34)18-34;1-2;/h11-12,15-16,29,31,36H,5-10,13-14,17-20H2,1-4H3;10-11,14-15,28,30H,4-9,12-13,16-19H2,1-3H3;2H2,1H3;1H/t29-,31+,35-;28-,30+,34-;;/m00../s1
InChIKeyUSXIRSFURLXPQY-NTNAVLOESA-N
XLogP11.36
TPSA242.51 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.89
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride?
The IUPAC name of (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride (CID 167542480) is (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride?
The canonical SMILES for (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride is CC(=O)c1nn2c3c(cc(Br)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CN.CNc1cc2c3c(c1)c(C(C)=O)nn3CC(=O)N1[C@H](C(=O)Cc3nc(C)ccc3C)C[C@@]3(CCC(=O)CCCCCC2)C[C@@H]13.Cl.
What is the InChIKey of (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride?
The InChIKey is USXIRSFURLXPQY-NTNAVLOESA-N. The full InChI is InChI=1S/C35H43N5O4.C34H39BrN4O4.CH5N.ClH/c1-21-11-12-22(2)37-28(21)17-30(43)29-18-35-14-13-26(42)10-8-6-5-7-9-24-15-25(36-4)16-27-33(23(3)41)38-39(34(24)27)20-32(44)40(29)31(35)19-35;1-20-10-11-21(2)36-27(20)16-29(42)28-17-34-13-12-25(41)9-7-5-4-6-8-23-14-24(35)15-26-32(22(3)40)37-38(33(23)26)19-31(43)39(28)30(34)18-34;1-2;/h11-12,15-16,29,31,36H,5-10,13-14,17-20H2,1-4H3;10-11,14-15,28,30H,4-9,12-13,16-19H2,1-3H3;2H2,1H3;1H/t29-,31+,35-;28-,30+,34-;;/m00../s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride?
(1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride has a molecular weight of 1312.89 g/mol, XLogP of 11.36, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(methylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;methanamine;hydrochloride is sourced from PubChem (CID 167542480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).