(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione

C35H38BrN9O5 — CID 153306484

IUPAC(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H38BrN9O5/c1-19(46)30-23-10-24(22-13-37-20(2)38-14-22)39-15-26(23)44(43-30)16-29(47)45-25-11-35(12-27(35)45)18-40-33(49)34(3,4)8-5-9-50-17-21-6-7-28(36)41-31(21)42-32(25)48/h6-7,10,13-15,25,27H,5,8-9,11-12,16-18H2,1-4H3,(H,40,49)(H,41,42,48)/t25-,27+,35-/m0/s1
InChIKeyWHMNEGKDALFILS-XLFBXBKGSA-N
MW744.65 g/mol
LogP4.01
Rot. Bonds4

About (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione

(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione (PubChem CID 153306484) has the molecular formula C35H38BrN9O5 and a molecular weight of 744.65 g/mol. Its IUPAC name is (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione.

Molecular Properties

Compound Name(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione
PubChem CID153306484
Molecular FormulaC35H38BrN9O5
Molecular Weight744.65 g/mol
Exact Mass743.22
IUPAC Name(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H38BrN9O5/c1-19(46)30-23-10-24(22-13-37-20(2)38-14-22)39-15-26(23)44(43-30)16-29(47)45-25-11-35(12-27(35)45)18-40-33(49)34(3,4)8-5-9-50-17-21-6-7-28(36)41-31(21)42-32(25)48/h6-7,10,13-15,25,27H,5,8-9,11-12,16-18H2,1-4H3,(H,40,49)(H,41,42,48)/t25-,27+,35-/m0/s1
InChIKeyWHMNEGKDALFILS-XLFBXBKGSA-N
XLogP4.01
TPSA174.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.65
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?
The IUPAC name of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione (CID 153306484) is (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione.
What is the SMILES notation for (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?
The canonical SMILES for (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?
The InChIKey is WHMNEGKDALFILS-XLFBXBKGSA-N. The full InChI is InChI=1S/C35H38BrN9O5/c1-19(46)30-23-10-24(22-13-37-20(2)38-14-22)39-15-26(23)44(43-30)16-29(47)45-25-11-35(12-27(35)45)18-40-33(49)34(3,4)8-5-9-50-17-21-6-7-28(36)41-31(21)42-32(25)48/h6-7,10,13-15,25,27H,5,8-9,11-12,16-18H2,1-4H3,(H,40,49)(H,41,42,48)/t25-,27+,35-/m0/s1.
What are the key properties of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?
(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione has a molecular weight of 744.65 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione is sourced from PubChem (CID 153306484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).