(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

C35H44N10O5 — CID 137343188

IUPAC(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
SMILESCc1ccc2c(C(=O)N3CCCNC(=O)Cn4nc(-c5ccccc5)nc4[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C3)cnn2c1
InChIInChI=1S/C35H44N10O5/c1-21(2)16-27-34(49)39-23(4)32-41-31(25-10-7-6-8-11-25)42-45(32)20-29(46)36-14-9-15-43(19-30(47)38-24(5)33(48)40-27)35(50)26-17-37-44-18-22(3)12-13-28(26)44/h6-8,10-13,17-18,21,23-24,27H,9,14-16,19-20H2,1-5H3,(H,36,46)(H,38,47)(H,39,49)(H,40,48)/t23-,24+,27+/m0/s1
InChIKeyQXGYOGQIFADVJB-CLCZQPDDSA-N
MW684.80 g/mol
LogP1.78
Rot. Bonds4

About (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

(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 (PubChem CID 137343188) has the molecular formula C35H44N10O5 and a molecular weight of 684.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137343188
Molecular FormulaC35H44N10O5
Molecular Weight684.80 g/mol
Exact Mass684.35
IUPAC Name(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
SMILESCc1ccc2c(C(=O)N3CCCNC(=O)Cn4nc(-c5ccccc5)nc4[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C3)cnn2c1
InChIInChI=1S/C35H44N10O5/c1-21(2)16-27-34(49)39-23(4)32-41-31(25-10-7-6-8-11-25)42-45(32)20-29(46)36-14-9-15-43(19-30(47)38-24(5)33(48)40-27)35(50)26-17-37-44-18-22(3)12-13-28(26)44/h6-8,10-13,17-18,21,23-24,27H,9,14-16,19-20H2,1-5H3,(H,36,46)(H,38,47)(H,39,49)(H,40,48)/t23-,24+,27+/m0/s1
InChIKeyQXGYOGQIFADVJB-CLCZQPDDSA-N
XLogP1.78
TPSA184.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.80
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(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)-8-[3-(3,4-dimethoxyphenyl)propanoyl]-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 137341092
(12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-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 137345441
(12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-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 137336702
(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
(12R,15R,18S)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-8-(pyridin-2-ylmethyl)-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137341623
(12R,15R,18S)-8-imidazo[1,2-a]pyridin-3-ylsulfonyl-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 137340848
(12R,15R,18S)-8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-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 138381979
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2c(C(=O)N3CCCNC(=O)Cn4nc(-c5ccccc5)nc4[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C3)cnn2c1.
What is the InChIKey of (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?
The InChIKey is QXGYOGQIFADVJB-CLCZQPDDSA-N. The full InChI is InChI=1S/C35H44N10O5/c1-21(2)16-27-34(49)39-23(4)32-41-31(25-10-7-6-8-11-25)42-45(32)20-29(46)36-14-9-15-43(19-30(47)38-24(5)33(48)40-27)35(50)26-17-37-44-18-22(3)12-13-28(26)44/h6-8,10-13,17-18,21,23-24,27H,9,14-16,19-20H2,1-5H3,(H,36,46)(H,38,47)(H,39,49)(H,40,48)/t23-,24+,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 684.80 g/mol, XLogP of 1.78, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137343188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).