benzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate

C22H26N2O5 — CID 14227028

IUPACbenzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate
SMILESCN1C(=O)[C@@H]2[C@@H]3CC[C@H]4[C@@H]3[C@@H](C[C@@H]2C1=O)ON4CCC(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O5/c1-23-21(26)15-11-17-20-14(19(15)22(23)27)7-8-16(20)24(29-17)10-9-18(25)28-12-13-5-3-2-4-6-13/h2-6,14-17,19-20H,7-12H2,1H3/t14-,15-,16-,17+,19+,20+/m0/s1
InChIKeyTXIAIJNJAARJNX-FKAIMOKRSA-N
MW398.46 g/mol
LogP1.77
Rot. Bonds5

About benzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate

benzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate (PubChem CID 14227028) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is benzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate
PubChem CID14227028
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namebenzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate
SMILESCN1C(=O)[C@@H]2[C@@H]3CC[C@H]4[C@@H]3[C@@H](C[C@@H]2C1=O)ON4CCC(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O5/c1-23-21(26)15-11-17-20-14(19(15)22(23)27)7-8-16(20)24(29-17)10-9-18(25)28-12-13-5-3-2-4-6-13/h2-6,14-17,19-20H,7-12H2,1H3/t14-,15-,16-,17+,19+,20+/m0/s1
InChIKeyTXIAIJNJAARJNX-FKAIMOKRSA-N
XLogP1.77
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate?
The IUPAC name of benzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate (CID 14227028) is benzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate.
What is the SMILES notation for benzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate?
The canonical SMILES for benzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate is CN1C(=O)[C@@H]2[C@@H]3CC[C@H]4[C@@H]3[C@@H](C[C@@H]2C1=O)ON4CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate?
The InChIKey is TXIAIJNJAARJNX-FKAIMOKRSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-23-21(26)15-11-17-20-14(19(15)22(23)27)7-8-16(20)24(29-17)10-9-18(25)28-12-13-5-3-2-4-6-13/h2-6,14-17,19-20H,7-12H2,1H3/t14-,15-,16-,17+,19+,20+/m0/s1.
What are the key properties of benzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate?
benzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate has a molecular weight of 398.46 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(1R,2R,6S,8R,11S,14R)-4-methyl-3,5-dioxo-9-oxa-4,10-diazatetracyclo[6.5.1.02,6.011,14]tetradecan-10-yl]propanoate is sourced from PubChem (CID 14227028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).