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

C28H38N4O4 — CID 86303005

IUPACethyl (1R,15S,17S)-17-ethyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
SMILESCCOC(=O)n1c2c(c3cc(OC(=O)N4CCN(C)CC4)ccc31)CCN1C[C@H]3C[C@H](CC)C1[C@H]2C3
InChIInChI=1S/C28H38N4O4/c1-4-19-14-18-15-23-25(19)31(17-18)9-8-21-22-16-20(36-27(33)30-12-10-29(3)11-13-30)6-7-24(22)32(26(21)23)28(34)35-5-2/h6-7,16,18-19,23,25H,4-5,8-15,17H2,1-3H3/t18-,19-,23+,25?/m0/s1
InChIKeyHVXCSSWXSQLAEO-BXHJYBJVSA-N
MW494.64 g/mol
LogP4.15
Rot. Bonds3

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

ethyl (1R,15S,17S)-17-ethyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (PubChem CID 86303005) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is ethyl (1R,15S,17S)-17-ethyl-7-(4-methylpiperazine-1-carbonyl)oxy-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 Nameethyl (1R,15S,17S)-17-ethyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
PubChem CID86303005
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Nameethyl (1R,15S,17S)-17-ethyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
SMILESCCOC(=O)n1c2c(c3cc(OC(=O)N4CCN(C)CC4)ccc31)CCN1C[C@H]3C[C@H](CC)C1[C@H]2C3
InChIInChI=1S/C28H38N4O4/c1-4-19-14-18-15-23-25(19)31(17-18)9-8-21-22-16-20(36-27(33)30-12-10-29(3)11-13-30)6-7-24(22)32(26(21)23)28(34)35-5-2/h6-7,16,18-19,23,25H,4-5,8-15,17H2,1-3H3/t18-,19-,23+,25?/m0/s1
InChIKeyHVXCSSWXSQLAEO-BXHJYBJVSA-N
XLogP4.15
TPSA67.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (1R,15S,17S)-17-ethyl-7-(4-methylpiperazine-1-carbonyl)oxy-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 ethyl (1R,15S,17S)-17-ethyl-7-(4-methylpiperazine-1-carbonyl)oxy-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 ethyl (1R,15S,17S)-17-ethyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (CID 86303005) is ethyl (1R,15S,17S)-17-ethyl-7-(4-methylpiperazine-1-carbonyl)oxy-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 ethyl (1R,15S,17S)-17-ethyl-7-(4-methylpiperazine-1-carbonyl)oxy-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 ethyl (1R,15S,17S)-17-ethyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is CCOC(=O)n1c2c(c3cc(OC(=O)N4CCN(C)CC4)ccc31)CCN1C[C@H]3C[C@H](CC)C1[C@H]2C3.
What is the InChIKey of ethyl (1R,15S,17S)-17-ethyl-7-(4-methylpiperazine-1-carbonyl)oxy-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 HVXCSSWXSQLAEO-BXHJYBJVSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-4-19-14-18-15-23-25(19)31(17-18)9-8-21-22-16-20(36-27(33)30-12-10-29(3)11-13-30)6-7-24(22)32(26(21)23)28(34)35-5-2/h6-7,16,18-19,23,25H,4-5,8-15,17H2,1-3H3/t18-,19-,23+,25?/m0/s1.
What are the key properties of ethyl (1R,15S,17S)-17-ethyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
ethyl (1R,15S,17S)-17-ethyl-7-(4-methylpiperazine-1-carbonyl)oxy-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 494.64 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,15S,17S)-17-ethyl-7-(4-methylpiperazine-1-carbonyl)oxy-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 86303005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).