(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one

C33H36BrN9O6 — CID 153306469

IUPAC(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)CN(C)CC(O)C(O)COCc2ccc(Br)nc2NC3=O)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H36BrN9O6/c1-17(44)30-21-6-22(20-9-35-18(2)36-10-20)37-11-24(21)42(40-30)13-29(47)43-23-7-33(8-27(33)43)16-41(3)12-25(45)26(46)15-49-14-19-4-5-28(34)38-31(19)39-32(23)48/h4-6,9-11,23,25-27,45-46H,7-8,12-16H2,1-3H3,(H,38,39,48)/t23-,25?,26?,27+,33-/m0/s1
InChIKeyJPMCMPSDGZCAJV-ATVOYNQJSA-N
MW734.61 g/mol
LogP1.74
Rot. Bonds4

About (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one

(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one (PubChem CID 153306469) has the molecular formula C33H36BrN9O6 and a molecular weight of 734.61 g/mol. Its IUPAC name is (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one.

Molecular Properties

Compound Name(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one
PubChem CID153306469
Molecular FormulaC33H36BrN9O6
Molecular Weight734.61 g/mol
Exact Mass733.20
IUPAC Name(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)CN(C)CC(O)C(O)COCc2ccc(Br)nc2NC3=O)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H36BrN9O6/c1-17(44)30-21-6-22(20-9-35-18(2)36-10-20)37-11-24(21)42(40-30)13-29(47)43-23-7-33(8-27(33)43)16-41(3)12-25(45)26(46)15-49-14-19-4-5-28(34)38-31(19)39-32(23)48/h4-6,9-11,23,25-27,45-46H,7-8,12-16H2,1-3H3,(H,38,39,48)/t23-,25?,26?,27+,33-/m0/s1
InChIKeyJPMCMPSDGZCAJV-ATVOYNQJSA-N
XLogP1.74
TPSA188.79 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.61
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one?
The IUPAC name of (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one (CID 153306469) is (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one.
What is the SMILES notation for (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one?
The canonical SMILES for (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)CN(C)CC(O)C(O)COCc2ccc(Br)nc2NC3=O)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one?
The InChIKey is JPMCMPSDGZCAJV-ATVOYNQJSA-N. The full InChI is InChI=1S/C33H36BrN9O6/c1-17(44)30-21-6-22(20-9-35-18(2)36-10-20)37-11-24(21)42(40-30)13-29(47)43-23-7-33(8-27(33)43)16-41(3)12-25(45)26(46)15-49-14-19-4-5-28(34)38-31(19)39-32(23)48/h4-6,9-11,23,25-27,45-46H,7-8,12-16H2,1-3H3,(H,38,39,48)/t23-,25?,26?,27+,33-/m0/s1.
What are the key properties of (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one?
(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one has a molecular weight of 734.61 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,6-dihydroxy-3-methyl-8-oxa-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one is sourced from PubChem (CID 153306469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).