(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one

C35H32BrN9O4 — CID 153306552

IUPAC(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one
SMILESC=C1COCc2ccc(Br)nc2NC(=O)[C@@H]2C[C@]3(C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)Cn2cc1cn2
InChIInChI=1S/C35H32BrN9O4/c1-19-16-49-17-23-5-7-30(36)40-33(23)41-34(48)28-9-35(18-43-14-25(19)13-39-43)10-29(35)45(28)31(47)15-44-27-6-4-22(24-11-37-21(3)38-12-24)8-26(27)32(42-44)20(2)46/h4-8,11-14,28-29H,1,9-10,15-18H2,2-3H3,(H,40,41,48)/t28-,29+,35-/m0/s1
InChIKeyKRXPITACUMSKFU-AXJWHKOCSA-N
MW722.60 g/mol
LogP4.60
Rot. Bonds4

About (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one

(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one (PubChem CID 153306552) has the molecular formula C35H32BrN9O4 and a molecular weight of 722.60 g/mol. Its IUPAC name is (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one.

Molecular Properties

Compound Name(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one
PubChem CID153306552
Molecular FormulaC35H32BrN9O4
Molecular Weight722.60 g/mol
Exact Mass721.18
IUPAC Name(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one
SMILESC=C1COCc2ccc(Br)nc2NC(=O)[C@@H]2C[C@]3(C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)Cn2cc1cn2
InChIInChI=1S/C35H32BrN9O4/c1-19-16-49-17-23-5-7-30(36)40-33(23)41-34(48)28-9-35(18-43-14-25(19)13-39-43)10-29(35)45(28)31(47)15-44-27-6-4-22(24-11-37-21(3)38-12-24)8-26(27)32(42-44)20(2)46/h4-8,11-14,28-29H,1,9-10,15-18H2,2-3H3,(H,40,41,48)/t28-,29+,35-/m0/s1
InChIKeyKRXPITACUMSKFU-AXJWHKOCSA-N
XLogP4.60
TPSA150.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.60
LogP ≤ 54.60
H-Bond Donors ≤ 51
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)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one with MolForge

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Related Compounds

CID 118323590
CID 118323590
CID 126642840
CID 126642840
CID 118322902
CID 118322902
CID 118322961
CID 118322961
CID 118323747
CID 118323747
CID 126622230
CID 126622230
CID 126622254
CID 126622254
CID 126622902
CID 126622902
CID 126622905
CID 126622905
CID 126622942
CID 126622942
CID 126622955
CID 126622955
CID 126622964
CID 126622964

Frequently Asked Questions

What is the IUPAC name of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one?
The IUPAC name of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one (CID 153306552) is (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one.
What is the SMILES notation for (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one?
The canonical SMILES for (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one is C=C1COCc2ccc(Br)nc2NC(=O)[C@@H]2C[C@]3(C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)Cn2cc1cn2.
What is the InChIKey of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one?
The InChIKey is KRXPITACUMSKFU-AXJWHKOCSA-N. The full InChI is InChI=1S/C35H32BrN9O4/c1-19-16-49-17-23-5-7-30(36)40-33(23)41-34(48)28-9-35(18-43-14-25(19)13-39-43)10-29(35)45(28)31(47)15-44-27-6-4-22(24-11-37-21(3)38-12-24)8-26(27)32(42-44)20(2)46/h4-8,11-14,28-29H,1,9-10,15-18H2,2-3H3,(H,40,41,48)/t28-,29+,35-/m0/s1.
What are the key properties of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one?
(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one has a molecular weight of 722.60 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 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)indazol-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one is sourced from PubChem (CID 153306552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).