ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione

C25H31N3O4 — CID 159232495

IUPACethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione
SMILESCC.COc1c2n(cc(C(=O)CCc3ccccc3)c1=O)C[C@H]1N(C[C@@H]3CCCN31)C2=O
InChIInChI=1S/C23H25N3O4.C2H6/c1-30-22-20-23(29)26-12-16-8-5-11-25(16)19(26)14-24(20)13-17(21(22)28)18(27)10-9-15-6-3-2-4-7-15;1-2/h2-4,6-7,13,16,19H,5,8-12,14H2,1H3;1-2H3/t16-,19+;/m0./s1
InChIKeyKTBUBNQNNGHREQ-ZKKBRJJYSA-N
MW437.54 g/mol
LogP2.96
Rot. Bonds5

About ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione

ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione (PubChem CID 159232495) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione.

Molecular Properties

Compound Nameethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione
PubChem CID159232495
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nameethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione
SMILESCC.COc1c2n(cc(C(=O)CCc3ccccc3)c1=O)C[C@H]1N(C[C@@H]3CCCN31)C2=O
InChIInChI=1S/C23H25N3O4.C2H6/c1-30-22-20-23(29)26-12-16-8-5-11-25(16)19(26)14-24(20)13-17(21(22)28)18(27)10-9-15-6-3-2-4-7-15;1-2/h2-4,6-7,13,16,19H,5,8-12,14H2,1H3;1-2H3/t16-,19+;/m0./s1
InChIKeyKTBUBNQNNGHREQ-ZKKBRJJYSA-N
XLogP2.96
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione with MolForge

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Related Compounds

(10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane
CID 157171108
ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 160521893
(10S,15R)-6-[3-(4-fluorophenyl)propanoyl]-4-hydroxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-2,5-dione
CID 159427232
[(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-oxopropyl carbonate
CID 58277232
(10S,15S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 89472933
N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane
CID 143931373
(3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 157073078
[(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate
CID 58277224
(10S,15S)-6-[3-(2,4-difluorophenyl)propanoyl]-4-hydroxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-2,5-dione
CID 148738762
(10S,15S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 66594502
2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate
CID 123858418
(10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide
CID 130272555

Frequently Asked Questions

What is the IUPAC name of ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione?
The IUPAC name of ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione (CID 159232495) is ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione.
What is the SMILES notation for ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione?
The canonical SMILES for ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione is CC.COc1c2n(cc(C(=O)CCc3ccccc3)c1=O)C[C@H]1N(C[C@@H]3CCCN31)C2=O.
What is the InChIKey of ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione?
The InChIKey is KTBUBNQNNGHREQ-ZKKBRJJYSA-N. The full InChI is InChI=1S/C23H25N3O4.C2H6/c1-30-22-20-23(29)26-12-16-8-5-11-25(16)19(26)14-24(20)13-17(21(22)28)18(27)10-9-15-6-3-2-4-7-15;1-2/h2-4,6-7,13,16,19H,5,8-12,14H2,1H3;1-2H3/t16-,19+;/m0./s1.
What are the key properties of ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione?
ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione has a molecular weight of 437.54 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione is sourced from PubChem (CID 159232495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).