(1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one

C27H27BrN6O5 — CID 153306632

IUPAC(1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(COC/C=C\COCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnccc12
InChIInChI=1S/C27H27BrN6O5/c1-16(35)24-18-6-7-29-12-20(18)33(32-24)13-23(36)34-19-10-27(11-21(27)34)15-39-9-3-2-8-38-14-17-4-5-22(28)30-25(17)31-26(19)37/h2-7,12,19,21H,8-11,13-15H2,1H3,(H,30,31,37)/b3-2-/t19-,21+,27-/m0/s1
InChIKeyCALDFABXUOQMGQ-JZKZPFOWSA-N
MW595.45 g/mol
LogP2.89
Rot. Bonds3

About (1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one

(1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one (PubChem CID 153306632) has the molecular formula C27H27BrN6O5 and a molecular weight of 595.45 g/mol. Its IUPAC name is (1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one.

Molecular Properties

Compound Name(1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one
PubChem CID153306632
Molecular FormulaC27H27BrN6O5
Molecular Weight595.45 g/mol
Exact Mass594.12
IUPAC Name(1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(COC/C=C\COCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnccc12
InChIInChI=1S/C27H27BrN6O5/c1-16(35)24-18-6-7-29-12-20(18)33(32-24)13-23(36)34-19-10-27(11-21(27)34)15-39-9-3-2-8-38-14-17-4-5-22(28)30-25(17)31-26(19)37/h2-7,12,19,21H,8-11,13-15H2,1H3,(H,30,31,37)/b3-2-/t19-,21+,27-/m0/s1
InChIKeyCALDFABXUOQMGQ-JZKZPFOWSA-N
XLogP2.89
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one with MolForge

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Related Compounds

(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione
CID 148678633
(1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one
CID 153306833
(1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one
CID 153306729
(1R,18S)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one
CID 170087890
(1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione
CID 174097408
2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[(1R,5S,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;N-[(1R,5S,20S,22R)-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraen-5-yl]acetamide;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;hydrochloride
CID 161273478
(1S,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one
CID 160610935
(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione
CID 153306648
(13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione
CID 170189241
(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one
CID 153306693
(1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one
CID 174097878
(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-8-methyl-8,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-2,11(16),12,14-tetraene-9,18-dione
CID 158074454

Frequently Asked Questions

What is the IUPAC name of (1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
The IUPAC name of (1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one (CID 153306632) is (1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one.
What is the SMILES notation for (1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
The canonical SMILES for (1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(COC/C=C\COCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnccc12.
What is the InChIKey of (1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
The InChIKey is CALDFABXUOQMGQ-JZKZPFOWSA-N. The full InChI is InChI=1S/C27H27BrN6O5/c1-16(35)24-18-6-7-29-12-20(18)33(32-24)13-23(36)34-19-10-27(11-21(27)34)15-39-9-3-2-8-38-14-17-4-5-22(28)30-25(17)31-26(19)37/h2-7,12,19,21H,8-11,13-15H2,1H3,(H,30,31,37)/b3-2-/t19-,21+,27-/m0/s1.
What are the key properties of (1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
(1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one has a molecular weight of 595.45 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5E,18S,20R)-19-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-13-bromo-3,8-dioxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one is sourced from PubChem (CID 153306632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).