(3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one

C36H40BrN9O4 — CID 153306483

IUPAC(3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)CN2CCN(CCCOCc4ccc(Br)nc4NC3=O)CC2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H40BrN9O4/c1-22(47)33-27-14-24(26-17-38-23(2)39-18-26)4-6-28(27)45(42-33)19-32(48)46-29-15-36(16-30(36)46)21-44-11-9-43(10-12-44)8-3-13-50-20-25-5-7-31(37)40-34(25)41-35(29)49/h4-7,14,17-18,29-30H,3,8-13,15-16,19-21H2,1-2H3,(H,40,41,49)/t29-,30+,36-/m0/s1
InChIKeyQFFPHEFCPNMRJM-BLBFUMABSA-N
MW742.68 g/mol
LogP3.70
Rot. Bonds4

About (3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one

(3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one (PubChem CID 153306483) has the molecular formula C36H40BrN9O4 and a molecular weight of 742.68 g/mol. Its IUPAC name is (3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one.

Molecular Properties

Compound Name(3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one
PubChem CID153306483
Molecular FormulaC36H40BrN9O4
Molecular Weight742.68 g/mol
Exact Mass741.24
IUPAC Name(3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)CN2CCN(CCCOCc4ccc(Br)nc4NC3=O)CC2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H40BrN9O4/c1-22(47)33-27-14-24(26-17-38-23(2)39-18-26)4-6-28(27)45(42-33)19-32(48)46-29-15-36(16-30(36)46)21-44-11-9-43(10-12-44)8-3-13-50-20-25-5-7-31(37)40-34(25)41-35(29)49/h4-7,14,17-18,29-30H,3,8-13,15-16,19-21H2,1-2H3,(H,40,41,49)/t29-,30+,36-/m0/s1
InChIKeyQFFPHEFCPNMRJM-BLBFUMABSA-N
XLogP3.70
TPSA138.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.68
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one?
The IUPAC name of (3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one (CID 153306483) is (3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one.
What is the SMILES notation for (3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one?
The canonical SMILES for (3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)CN2CCN(CCCOCc4ccc(Br)nc4NC3=O)CC2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one?
The InChIKey is QFFPHEFCPNMRJM-BLBFUMABSA-N. The full InChI is InChI=1S/C36H40BrN9O4/c1-22(47)33-27-14-24(26-17-38-23(2)39-18-26)4-6-28(27)45(42-33)19-32(48)46-29-15-36(16-30(36)46)21-44-11-9-43(10-12-44)8-3-13-50-20-25-5-7-31(37)40-34(25)41-35(29)49/h4-7,14,17-18,29-30H,3,8-13,15-16,19-21H2,1-2H3,(H,40,41,49)/t29-,30+,36-/m0/s1.
What are the key properties of (3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one?
(3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one has a molecular weight of 742.68 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7S)-6-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-17-oxa-1,6,9,11,21-pentazapentacyclo[19.2.2.13,7.03,5.010,15]hexacosa-10(15),11,13-trien-8-one is sourced from PubChem (CID 153306483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).