(1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide

C39H39BrN8O4 — CID 147046405

IUPAC(1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C39H39BrN8O4/c1-22-12-13-32(40)44-37(22)45-38(51)30-16-39-17-31(39)48(30)34(50)20-47-36-25(8-5-4-6-9-28-10-7-11-33(43-28)52-21-39)14-26(27-18-41-24(3)42-19-27)15-29(36)35(46-47)23(2)49/h7,10-15,18-19,30-31H,4-6,8-9,16-17,20-21H2,1-3H3,(H,44,45,51)/t30-,31+,39-/m0/s1
InChIKeyBALRPRQTQQGKNT-OGKPPLAJSA-N
MW763.70 g/mol
LogP6.21
Rot. Bonds4

About (1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide

(1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide (PubChem CID 147046405) has the molecular formula C39H39BrN8O4 and a molecular weight of 763.70 g/mol. Its IUPAC name is (1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide.

Molecular Properties

Compound Name(1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide
PubChem CID147046405
Molecular FormulaC39H39BrN8O4
Molecular Weight763.70 g/mol
Exact Mass762.23
IUPAC Name(1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C39H39BrN8O4/c1-22-12-13-32(40)44-37(22)45-38(51)30-16-39-17-31(39)48(30)34(50)20-47-36-25(8-5-4-6-9-28-10-7-11-33(43-28)52-21-39)14-26(27-18-41-24(3)42-19-27)15-29(36)35(46-47)23(2)49/h7,10-15,18-19,30-31H,4-6,8-9,16-17,20-21H2,1-3H3,(H,44,45,51)/t30-,31+,39-/m0/s1
InChIKeyBALRPRQTQQGKNT-OGKPPLAJSA-N
XLogP6.21
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.70
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide?
The IUPAC name of (1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide (CID 147046405) is (1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide.
What is the SMILES notation for (1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide?
The canonical SMILES for (1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide?
The InChIKey is BALRPRQTQQGKNT-OGKPPLAJSA-N. The full InChI is InChI=1S/C39H39BrN8O4/c1-22-12-13-32(40)44-37(22)45-38(51)30-16-39-17-31(39)48(30)34(50)20-47-36-25(8-5-4-6-9-28-10-7-11-33(43-28)52-21-39)14-26(27-18-41-24(3)42-19-27)15-29(36)35(46-47)23(2)49/h7,10-15,18-19,30-31H,4-6,8-9,16-17,20-21H2,1-3H3,(H,44,45,51)/t30-,31+,39-/m0/s1.
What are the key properties of (1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide?
(1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide has a molecular weight of 763.70 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3-oxa-20,21,24,30-tetrazahexacyclo[22.2.2.14,8.114,18.01,25.021,29]triaconta-4,6,8(30),14(29),15,17,19-heptaene-28-carboxamide is sourced from PubChem (CID 147046405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).