(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

C33H43N9O5 — CID 137343458

IUPAC(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
SMILESCc1cncc(C(=O)N2CCCNC(=O)Cn3nc(-c4ccccc4)nc3[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C2)c1
InChIInChI=1S/C33H43N9O5/c1-20(2)14-26-32(46)37-22(4)30-39-29(24-10-7-6-8-11-24)40-42(30)19-27(43)35-12-9-13-41(18-28(44)36-23(5)31(45)38-26)33(47)25-15-21(3)16-34-17-25/h6-8,10-11,15-17,20,22-23,26H,9,12-14,18-19H2,1-5H3,(H,35,43)(H,36,44)(H,37,46)(H,38,45)/t22-,23+,26+/m0/s1
InChIKeyPGIMNOPMUOXJFM-PPJWLVRDSA-N
MW645.77 g/mol
LogP1.52
Rot. Bonds4

About (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

(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 (PubChem CID 137343458) has the molecular formula C33H43N9O5 and a molecular weight of 645.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137343458
Molecular FormulaC33H43N9O5
Molecular Weight645.77 g/mol
Exact Mass645.34
IUPAC Name(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
SMILESCc1cncc(C(=O)N2CCCNC(=O)Cn3nc(-c4ccccc4)nc3[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C2)c1
InChIInChI=1S/C33H43N9O5/c1-20(2)14-26-32(46)37-22(4)30-39-29(24-10-7-6-8-11-24)40-42(30)19-27(43)35-12-9-13-41(18-28(44)36-23(5)31(45)38-26)33(47)25-15-21(3)16-34-17-25/h6-8,10-11,15-17,20,22-23,26H,9,12-14,18-19H2,1-5H3,(H,35,43)(H,36,44)(H,37,46)(H,38,45)/t22-,23+,26+/m0/s1
InChIKeyPGIMNOPMUOXJFM-PPJWLVRDSA-N
XLogP1.52
TPSA180.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.77
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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)-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)-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)-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
(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
(4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-18-(2-thiophen-2-ylacetyl)-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione
CID 137343934
(4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione
CID 135092331

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cncc(C(=O)N2CCCNC(=O)Cn3nc(-c4ccccc4)nc3[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C2)c1.
What is the InChIKey of (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?
The InChIKey is PGIMNOPMUOXJFM-PPJWLVRDSA-N. The full InChI is InChI=1S/C33H43N9O5/c1-20(2)14-26-32(46)37-22(4)30-39-29(24-10-7-6-8-11-24)40-42(30)19-27(43)35-12-9-13-41(18-28(44)36-23(5)31(45)38-26)33(47)25-15-21(3)16-34-17-25/h6-8,10-11,15-17,20,22-23,26H,9,12-14,18-19H2,1-5H3,(H,35,43)(H,36,44)(H,37,46)(H,38,45)/t22-,23+,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 645.77 g/mol, XLogP of 1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137343458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).