ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate

C29H39N3O4 — CID 44565175

IUPACethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)N=C14
InChIInChI=1S/C29H39N3O4/c1-5-36-25(33)28(4)14-6-13-27(3)22(28)12-16-29-18-26(2,15-11-23(27)29)24-21(29)17-31(30-24)19-7-9-20(10-8-19)32(34)35/h7-10,21-23H,5-6,11-18H2,1-4H3/t21-,22+,23+,26+,27-,28-,29-/m1/s1
InChIKeyIYOGDZSHQRMOKM-STWQJQAKSA-N
MW493.65 g/mol
LogP6.36
Rot. Bonds4

About ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate

ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate (PubChem CID 44565175) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
PubChem CID44565175
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)N=C14
InChIInChI=1S/C29H39N3O4/c1-5-36-25(33)28(4)14-6-13-27(3)22(28)12-16-29-18-26(2,15-11-23(27)29)24-21(29)17-31(30-24)19-7-9-20(10-8-19)32(34)35/h7-10,21-23H,5-6,11-18H2,1-4H3/t21-,22+,23+,26+,27-,28-,29-/m1/s1
InChIKeyIYOGDZSHQRMOKM-STWQJQAKSA-N
XLogP6.36
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate (CID 44565175) is ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)N=C14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
The InChIKey is IYOGDZSHQRMOKM-STWQJQAKSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-5-36-25(33)28(4)14-6-13-27(3)22(28)12-16-29-18-26(2,15-11-23(27)29)24-21(29)17-31(30-24)19-7-9-20(10-8-19)32(34)35/h7-10,21-23H,5-6,11-18H2,1-4H3/t21-,22+,23+,26+,27-,28-,29-/m1/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate has a molecular weight of 493.65 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate is sourced from PubChem (CID 44565175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).