(4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

C36H43ClN6O5 — CID 135093981

IUPAC(4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2ccncc2Cl)CCCCNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C36H43ClN6O5/c1-23(2)19-30-34(46)40-24(3)32(44)39-16-7-8-18-43(36(48)28-15-17-38-21-29(28)37)22-26-11-13-27(14-12-26)33(45)41-31(35(47)42-30)20-25-9-5-4-6-10-25/h4-6,9-15,17,21,23-24,30-31H,7-8,16,18-20,22H2,1-3H3,(H,39,44)(H,40,46)(H,41,45)(H,42,47)/t24-,30+,31-/m1/s1
InChIKeyPLFAHHNQHAIKOC-XGJRVREISA-N
MW675.23 g/mol
LogP3.66
Rot. Bonds5

About (4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

(4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone (PubChem CID 135093981) has the molecular formula C36H43ClN6O5 and a molecular weight of 675.23 g/mol. Its IUPAC name is (4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone.

Molecular Properties

Compound Name(4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
PubChem CID135093981
Molecular FormulaC36H43ClN6O5
Molecular Weight675.23 g/mol
Exact Mass674.30
IUPAC Name(4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2ccncc2Cl)CCCCNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C36H43ClN6O5/c1-23(2)19-30-34(46)40-24(3)32(44)39-16-7-8-18-43(36(48)28-15-17-38-21-29(28)37)22-26-11-13-27(14-12-26)33(45)41-31(35(47)42-30)20-25-9-5-4-6-10-25/h4-6,9-15,17,21,23-24,30-31H,7-8,16,18-20,22H2,1-3H3,(H,39,44)(H,40,46)(H,41,45)(H,42,47)/t24-,30+,31-/m1/s1
InChIKeyPLFAHHNQHAIKOC-XGJRVREISA-N
XLogP3.66
TPSA149.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.23
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone with MolForge

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Related Compounds

(4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135104323
(4R,7S,10R)-4-benzyl-10-methyl-7-(2-methylpropyl)-17-(5-methylpyrazine-2-carbonyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135119256
(4R,7S,10R)-4-benzyl-17-[(2R)-2-hydroxypropanoyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135105913
(4R,7S,10R)-4-benzyl-17-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135104511
(4R,7S,10R)-4-benzyl-17-(2,6-difluoro-3-methylbenzoyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135094943
(4R,7S,10R)-4-benzyl-17-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135109261
(4R,7S,10R)-4-benzyl-17-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135088242
(4R,7S,10R)-4-benzyl-10-methyl-7-(2-methylpropyl)-17-[3-(2-oxopiperidin-1-yl)propanoyl]-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135095161
(4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135117757
(4R,7R,10R)-10-benzyl-4-methyl-15-(1-methylindole-3-carbonyl)-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137335711
(7S,10R)-4-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-10-methyl-17-[(2S)-oxolane-2-carbonyl]-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135105928
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone?
The IUPAC name of (4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone (CID 135093981) is (4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone.
What is the SMILES notation for (4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone?
The canonical SMILES for (4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2ccncc2Cl)CCCCNC(=O)[C@@H](C)NC1=O.
What is the InChIKey of (4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone?
The InChIKey is PLFAHHNQHAIKOC-XGJRVREISA-N. The full InChI is InChI=1S/C36H43ClN6O5/c1-23(2)19-30-34(46)40-24(3)32(44)39-16-7-8-18-43(36(48)28-15-17-38-21-29(28)37)22-26-11-13-27(14-12-26)33(45)41-31(35(47)42-30)20-25-9-5-4-6-10-25/h4-6,9-15,17,21,23-24,30-31H,7-8,16,18-20,22H2,1-3H3,(H,39,44)(H,40,46)(H,41,45)(H,42,47)/t24-,30+,31-/m1/s1.
What are the key properties of (4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone?
(4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone has a molecular weight of 675.23 g/mol, XLogP of 3.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone is sourced from PubChem (CID 135093981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).