14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide

C24H31N7O5 — CID 157487765

IUPAC14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide
SMILESNC(=O)C1CC2=CN(CC(=O)NCC(=O)N3CCCC3C(=O)CC(Cc3ccccc3)C(=O)N1)NN2
InChIInChI=1S/C24H31N7O5/c25-23(35)18-11-17-13-30(29-28-17)14-21(33)26-12-22(34)31-8-4-7-19(31)20(32)10-16(24(36)27-18)9-15-5-2-1-3-6-15/h1-3,5-6,13,16,18-19,28-29H,4,7-12,14H2,(H2,25,35)(H,26,33)(H,27,36)
InChIKeyIXLCYMIKOLPACN-UHFFFAOYSA-N
MW497.56 g/mol
LogP-1.55
Rot. Bonds3

About 14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide

14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide (PubChem CID 157487765) has the molecular formula C24H31N7O5 and a molecular weight of 497.56 g/mol. Its IUPAC name is 14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide.

Molecular Properties

Compound Name14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide
PubChem CID157487765
Molecular FormulaC24H31N7O5
Molecular Weight497.56 g/mol
Exact Mass497.24
IUPAC Name14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide
SMILESNC(=O)C1CC2=CN(CC(=O)NCC(=O)N3CCCC3C(=O)CC(Cc3ccccc3)C(=O)N1)NN2
InChIInChI=1S/C24H31N7O5/c25-23(35)18-11-17-13-30(29-28-17)14-21(33)26-12-22(34)31-8-4-7-19(31)20(32)10-16(24(36)27-18)9-15-5-2-1-3-6-15/h1-3,5-6,13,16,18-19,28-29H,4,7-12,14H2,(H2,25,35)(H,26,33)(H,27,36)
InChIKeyIXLCYMIKOLPACN-UHFFFAOYSA-N
XLogP-1.55
TPSA165.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide with MolForge

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Related Compounds

(6S,9S,12S,21S,24S,27S)-9,24-dibenzyl-6,21-dimethyl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
CID 21155793
(8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid
CID 90683213
(5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid
CID 10259565
4-benzyl-5-oxopyrrolidine-2-carboxylic acid
CID 14504092
(6R,15S,18S)-6-methyl-2,5,17-trioxo-6-(3-phenylpropylamino)-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid
CID 134136572
N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide
CID 158349828
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CID 91428354
methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 67460134
(6S,9S,12S,15S,18S)-15-benzyl-6-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
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(5R)-5-[(2S)-2-benzylpiperidine-1-carbonyl]pyrrolidin-2-one
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(11S,14S,17R,20S,23R)-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
CID 46877881

Frequently Asked Questions

What is the IUPAC name of 14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide?
The IUPAC name of 14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide (CID 157487765) is 14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide.
What is the SMILES notation for 14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide?
The canonical SMILES for 14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide is NC(=O)C1CC2=CN(CC(=O)NCC(=O)N3CCCC3C(=O)CC(Cc3ccccc3)C(=O)N1)NN2.
What is the InChIKey of 14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide?
The InChIKey is IXLCYMIKOLPACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O5/c25-23(35)18-11-17-13-30(29-28-17)14-21(33)26-12-22(34)31-8-4-7-19(31)20(32)10-16(24(36)27-18)9-15-5-2-1-3-6-15/h1-3,5-6,13,16,18-19,28-29H,4,7-12,14H2,(H2,25,35)(H,26,33)(H,27,36).
What are the key properties of 14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide?
14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide has a molecular weight of 497.56 g/mol, XLogP of -1.55, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzyl-3,6,12,15-tetraoxo-1,4,7,16,20,21-hexazatricyclo[17.2.1.07,11]docos-19(22)-ene-17-carboxamide is sourced from PubChem (CID 157487765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).