(10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C26H37ClN6O4 — CID 166615724

IUPAC(10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)COc1ccccc1Cl)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C
InChIInChI=1S/C26H37ClN6O4/c1-17(2)15-21-25-28-19(4)30-33(25)14-13-32(24(35)16-37-22-10-7-6-9-20(22)27)12-8-11-23(34)31(5)18(3)26(36)29-21/h6-7,9-10,17-18,21H,8,11-16H2,1-5H3,(H,29,36)/t18-,21+/m0/s1
InChIKeyUJHXFHLUCRZWOF-GHTZIAJQSA-N
MW533.07 g/mol
LogP2.99
Rot. Bonds5

About (10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166615724) has the molecular formula C26H37ClN6O4 and a molecular weight of 533.07 g/mol. Its IUPAC name is (10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

Compound Name(10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
PubChem CID166615724
Molecular FormulaC26H37ClN6O4
Molecular Weight533.07 g/mol
Exact Mass532.26
IUPAC Name(10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)COc1ccccc1Cl)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C
InChIInChI=1S/C26H37ClN6O4/c1-17(2)15-21-25-28-19(4)30-33(25)14-13-32(24(35)16-37-22-10-7-6-9-20(22)27)12-8-11-23(34)31(5)18(3)26(36)29-21/h6-7,9-10,17-18,21H,8,11-16H2,1-5H3,(H,29,36)/t18-,21+/m0/s1
InChIKeyUJHXFHLUCRZWOF-GHTZIAJQSA-N
XLogP2.99
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.07
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-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

(10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166622216
(10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617570
(10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 165426997
(14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137339646
(1S,4R)-4-benzyl-7-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166621626
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617516
(1S,4R)-4-benzyl-7-methyl-12-(2,3,4-trimethoxybenzoyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166621324
1-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110366169
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-chlorophenoxy)ethanone;hydrochloride
CID 119518980
2-(2-chlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 26953597
(1S,4R)-4-benzyl-7-methyl-12-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166613565
2-(2-chlorophenoxy)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 55361413

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The IUPAC name of (10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166615724) is (10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.
What is the SMILES notation for (10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The canonical SMILES for (10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is Cc1nc2n(n1)CCN(C(=O)COc1ccccc1Cl)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C.
What is the InChIKey of (10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The InChIKey is UJHXFHLUCRZWOF-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H37ClN6O4/c1-17(2)15-21-25-28-19(4)30-33(25)14-13-32(24(35)16-37-22-10-7-6-9-20(22)27)12-8-11-23(34)31(5)18(3)26(36)29-21/h6-7,9-10,17-18,21H,8,11-16H2,1-5H3,(H,29,36)/t18-,21+/m0/s1.
What are the key properties of (10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
(10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 533.07 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166615724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).