benzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

C29H32N2O5 — CID 121380439

IUPACbenzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
SMILESCC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(=O)OC)ccc5n4C(=O)OCc4ccccc4)CCN(C2)C13
InChIInChI=1S/C29H32N2O5/c1-3-20-13-19-14-24-26(20)30(16-19)12-11-22-23-15-21(36-29(33)34-2)9-10-25(23)31(27(22)24)28(32)35-17-18-7-5-4-6-8-18/h4-10,15,19-20,24,26H,3,11-14,16-17H2,1-2H3/t19-,20-,24+,26?/m0/s1
InChIKeyXMGRZUPCXFGMCC-NFIZVZNRSA-N
MW488.58 g/mol
LogP5.73
Rot. Bonds4

About benzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

benzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (PubChem CID 121380439) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is benzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
PubChem CID121380439
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Namebenzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
SMILESCC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(=O)OC)ccc5n4C(=O)OCc4ccccc4)CCN(C2)C13
InChIInChI=1S/C29H32N2O5/c1-3-20-13-19-14-24-26(20)30(16-19)12-11-22-23-15-21(36-29(33)34-2)9-10-25(23)31(27(22)24)28(32)35-17-18-7-5-4-6-8-18/h4-10,15,19-20,24,26H,3,11-14,16-17H2,1-2H3/t19-,20-,24+,26?/m0/s1
InChIKeyXMGRZUPCXFGMCC-NFIZVZNRSA-N
XLogP5.73
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The IUPAC name of benzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (CID 121380439) is benzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.
What is the SMILES notation for benzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The canonical SMILES for benzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(=O)OC)ccc5n4C(=O)OCc4ccccc4)CCN(C2)C13.
What is the InChIKey of benzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The InChIKey is XMGRZUPCXFGMCC-NFIZVZNRSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-3-20-13-19-14-24-26(20)30(16-19)12-11-22-23-15-21(36-29(33)34-2)9-10-25(23)31(27(22)24)28(32)35-17-18-7-5-4-6-8-18/h4-10,15,19-20,24,26H,3,11-14,16-17H2,1-2H3/t19-,20-,24+,26?/m0/s1.
What are the key properties of benzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
benzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,15S,17S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is sourced from PubChem (CID 121380439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).