(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

C32H43N9O4 — CID 137343430

IUPAC(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
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)CN(Cc2cccnc2)CCCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O
InChIInChI=1S/C32H43N9O4/c1-21(2)16-26-32(45)36-22(3)30-38-29(25-11-6-5-7-12-25)39-41(30)20-27(42)34-14-9-15-40(18-24-10-8-13-33-17-24)19-28(43)35-23(4)31(44)37-26/h5-8,10-13,17,21-23,26H,9,14-16,18-20H2,1-4H3,(H,34,42)(H,35,43)(H,36,45)(H,37,44)/t22-,23+,26+/m0/s1
InChIKeyPAAYXUKTCBWIJG-PPJWLVRDSA-N
MW617.76 g/mol
LogP1.58
Rot. Bonds5

About (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

(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 (PubChem CID 137343430) has the molecular formula C32H43N9O4 and a molecular weight of 617.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137343430
Molecular FormulaC32H43N9O4
Molecular Weight617.76 g/mol
Exact Mass617.34
IUPAC Name(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
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)CN(Cc2cccnc2)CCCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O
InChIInChI=1S/C32H43N9O4/c1-21(2)16-26-32(45)36-22(3)30-38-29(25-11-6-5-7-12-25)39-41(30)20-27(42)34-14-9-15-40(18-24-10-8-13-33-17-24)19-28(43)35-23(4)31(44)37-26/h5-8,10-13,17,21-23,26H,9,14-16,18-20H2,1-4H3,(H,34,42)(H,35,43)(H,36,45)(H,37,44)/t22-,23+,26+/m0/s1
InChIKeyPAAYXUKTCBWIJG-PPJWLVRDSA-N
XLogP1.58
TPSA163.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.76
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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-[[(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
(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-(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-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-[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)-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
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)CN(Cc2cccnc2)CCCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O.
What is the InChIKey of (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?
The InChIKey is PAAYXUKTCBWIJG-PPJWLVRDSA-N. The full InChI is InChI=1S/C32H43N9O4/c1-21(2)16-26-32(45)36-22(3)30-38-29(25-11-6-5-7-12-25)39-41(30)20-27(42)34-14-9-15-40(18-24-10-8-13-33-17-24)19-28(43)35-23(4)31(44)37-26/h5-8,10-13,17,21-23,26H,9,14-16,18-20H2,1-4H3,(H,34,42)(H,35,43)(H,36,45)(H,37,44)/t22-,23+,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 617.76 g/mol, XLogP of 1.58, 5 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)-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 is sourced from PubChem (CID 137343430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).