(15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione

C26H34N6O5 — CID 154815865

IUPAC(15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione
SMILESCOCC(=O)N1CCCC(=O)NCCNc2ccnc(c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC1
InChIInChI=1S/C26H34N6O5/c1-37-18-24(34)32-14-5-8-23(33)29-12-11-27-20-9-10-28-21(17-20)26(36)31-22(25(35)30-13-15-32)16-19-6-3-2-4-7-19/h2-4,6-7,9-10,17,22,27H,5,8,11-16,18H2,1H3,(H,29,33)(H,30,35)(H,31,36)/t22-/m0/s1
InChIKeyZFOKGFAKVQVCJT-QFIPXVFZSA-N
MW510.60 g/mol
LogP0.34
Rot. Bonds4

About (15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione

(15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione (PubChem CID 154815865) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is (15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione.

Molecular Properties

Compound Name(15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione
PubChem CID154815865
Molecular FormulaC26H34N6O5
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Name(15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione
SMILESCOCC(=O)N1CCCC(=O)NCCNc2ccnc(c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC1
InChIInChI=1S/C26H34N6O5/c1-37-18-24(34)32-14-5-8-23(33)29-12-11-27-20-9-10-28-21(17-20)26(36)31-22(25(35)30-13-15-32)16-19-6-3-2-4-7-19/h2-4,6-7,9-10,17,22,27H,5,8,11-16,18H2,1H3,(H,29,33)(H,30,35)(H,31,36)/t22-/m0/s1
InChIKeyZFOKGFAKVQVCJT-QFIPXVFZSA-N
XLogP0.34
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione with MolForge

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Related Compounds

(15S)-15-benzyl-10-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione
CID 155916843
(4S,7S,10R)-7,10-dibenzyl-15-(2-methoxyacetyl)-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137340309
(4R,7R,10R)-10-benzyl-15-(2-methoxyacetyl)-4-methyl-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
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1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199999
trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135099328
1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
CID 156612266
(4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137342952
(2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
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(2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
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(4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-morpholin-4-yl-2-oxoethyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
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(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
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trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
CID 177459513

Frequently Asked Questions

What is the IUPAC name of (15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione?
The IUPAC name of (15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione (CID 154815865) is (15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione.
What is the SMILES notation for (15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione?
The canonical SMILES for (15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione is COCC(=O)N1CCCC(=O)NCCNc2ccnc(c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC1.
What is the InChIKey of (15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione?
The InChIKey is ZFOKGFAKVQVCJT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-37-18-24(34)32-14-5-8-23(33)29-12-11-27-20-9-10-28-21(17-20)26(36)31-22(25(35)30-13-15-32)16-19-6-3-2-4-7-19/h2-4,6-7,9-10,17,22,27H,5,8,11-16,18H2,1H3,(H,29,33)(H,30,35)(H,31,36)/t22-/m0/s1.
What are the key properties of (15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione?
(15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione has a molecular weight of 510.60 g/mol, XLogP of 0.34, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-15-benzyl-10-(2-methoxyacetyl)-2,5,10,13,16,19-hexazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione is sourced from PubChem (CID 154815865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).