(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C33H39N9O3 — CID 166620083

IUPAC(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc(-c2cccnc2)ncc1C(=O)N1CCCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c2nc(-c3ccccc3)nn2CC1
InChIInChI=1S/C33H39N9O3/c1-21(2)18-27-32(44)37-23(4)31-39-30(24-10-6-5-7-11-24)40-42(31)17-16-41(15-9-13-28(43)38-27)33(45)26-20-35-29(36-22(26)3)25-12-8-14-34-19-25/h5-8,10-12,14,19-21,23,27H,9,13,15-18H2,1-4H3,(H,37,44)(H,38,43)/t23-,27-/m1/s1
InChIKeyBPFOHSLNBJKBEU-YIXXDRMTSA-N
MW609.74 g/mol
LogP3.75
Rot. Bonds5

About (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166620083) has the molecular formula C33H39N9O3 and a molecular weight of 609.74 g/mol. Its IUPAC name is (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

Compound Name(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
PubChem CID166620083
Molecular FormulaC33H39N9O3
Molecular Weight609.74 g/mol
Exact Mass609.32
IUPAC Name(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc(-c2cccnc2)ncc1C(=O)N1CCCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c2nc(-c3ccccc3)nn2CC1
InChIInChI=1S/C33H39N9O3/c1-21(2)18-27-32(44)37-23(4)31-39-30(24-10-6-5-7-11-24)40-42(31)17-16-41(15-9-13-28(43)38-27)33(45)26-20-35-29(36-22(26)3)25-12-8-14-34-19-25/h5-8,10-12,14,19-21,23,27H,9,13,15-18H2,1-4H3,(H,37,44)(H,38,43)/t23-,27-/m1/s1
InChIKeyBPFOHSLNBJKBEU-YIXXDRMTSA-N
XLogP3.75
TPSA147.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.74
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione with MolForge

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Related Compounds

(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620999
(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(oxane-4-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166616906
(13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione
CID 137344137
(10S,13R)-10-(2-methylsulfanylethyl)-4-(1-oxo-2,3-dihydroindene-4-carbonyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166621870
(12R,15R,18S)-12,18-dimethyl-15-(2-methylpropyl)-8-(5-methylpyridine-3-carbonyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137343458
(10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166618875
(12R,15R,18S)-8-(cycloheptanecarbonyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137342108
(12R,15R,18S)-12,18-dimethyl-15-(2-methylpropyl)-8-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137343188
(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166613001
(12R,15R,18S)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-8-(pyridin-3-ylmethyl)-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137343430
(10S,13R)-4-(2-amino-1,3-thiazole-5-carbonyl)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617063
(10S,13R)-4-(2-methyl-1-benzofuran-7-carbonyl)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617351

Frequently Asked Questions

What is the IUPAC name of (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The IUPAC name of (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166620083) is (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.
What is the SMILES notation for (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The canonical SMILES for (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is Cc1nc(-c2cccnc2)ncc1C(=O)N1CCCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c2nc(-c3ccccc3)nn2CC1.
What is the InChIKey of (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The InChIKey is BPFOHSLNBJKBEU-YIXXDRMTSA-N. The full InChI is InChI=1S/C33H39N9O3/c1-21(2)18-27-32(44)37-23(4)31-39-30(24-10-6-5-7-11-24)40-42(31)17-16-41(15-9-13-28(43)38-27)33(45)26-20-35-29(36-22(26)3)25-12-8-14-34-19-25/h5-8,10-12,14,19-21,23,27H,9,13,15-18H2,1-4H3,(H,37,44)(H,38,43)/t23-,27-/m1/s1.
What are the key properties of (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 609.74 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166620083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).