5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile

C26H22N4O6 — CID 98559737

IUPAC5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile
SMILESN#CCCCCC12[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON1O[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C26H22N4O6/c27-15-9-3-8-14-26-18-20(24(33)28(22(18)31)16-10-4-1-5-11-16)35-30(26)36-21-19(26)23(32)29(25(21)34)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-21H,3,8-9,14H2/t18-,19+,20-,21+,26?
InChIKeyUPTACKWVJNZJIM-CNNMYXRSSA-N
MW486.48 g/mol
LogP2.12
Rot. Bonds6

About 5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile

5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile (PubChem CID 98559737) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is 5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile.

Molecular Properties

Compound Name5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile
PubChem CID98559737
Molecular FormulaC26H22N4O6
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC Name5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile
SMILESN#CCCCCC12[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON1O[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C26H22N4O6/c27-15-9-3-8-14-26-18-20(24(33)28(22(18)31)16-10-4-1-5-11-16)35-30(26)36-21-19(26)23(32)29(25(21)34)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-21H,3,8-9,14H2/t18-,19+,20-,21+,26?
InChIKeyUPTACKWVJNZJIM-CNNMYXRSSA-N
XLogP2.12
TPSA120.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile with MolForge

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Related Compounds

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CID 101479894
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(2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone
CID 9499858
5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride
CID 19438972
4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
CID 100883825
(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124677661
(1R,2R,6R,7R)-1-ethylsulfanyl-7,8-dimethyl-4-phenyl-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-3,5,9-trione
CID 10831437
(3R,3aR,6aS)-2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7408003
2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 564083
(3R,3aS,6aR)-5-[4-[(3R,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl]-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 10532404
3,4-diethyl-1-phenylpyrrolidine-2,5-dione
CID 20609571
(1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile
CID 101249053

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile?
The IUPAC name of 5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile (CID 98559737) is 5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile.
What is the SMILES notation for 5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile?
The canonical SMILES for 5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile is N#CCCCCC12[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON1O[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of 5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile?
The InChIKey is UPTACKWVJNZJIM-CNNMYXRSSA-N. The full InChI is InChI=1S/C26H22N4O6/c27-15-9-3-8-14-26-18-20(24(33)28(22(18)31)16-10-4-1-5-11-16)35-30(26)36-21-19(26)23(32)29(25(21)34)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-21H,3,8-9,14H2/t18-,19+,20-,21+,26?.
What are the key properties of 5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile?
5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile has a molecular weight of 486.48 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6R,10S,14S)-3,5,11,13-tetraoxo-4,12-diphenyl-7,9-dioxa-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecan-1-yl]pentanenitrile is sourced from PubChem (CID 98559737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).