ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate

C29H37N3O4 — CID 71740568

IUPACethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cnn(-c2cccc([N+](=O)[O-])c2)c14
InChIInChI=1S/C29H37N3O4/c1-5-36-25(33)28(4)13-7-12-27(3)22(28)11-15-29-18-26(2,14-10-23(27)29)24-21(29)17-30-31(24)19-8-6-9-20(16-19)32(34)35/h6,8-9,16-17,22-23H,5,7,10-15,18H2,1-4H3/t22-,23-,26-,27+,28+,29+/m0/s1
InChIKeyYDJMFQXPHNWEKG-TZCXJBIQSA-N
MW491.63 g/mol
LogP6.26
Rot. Bonds4

About ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate

ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate (PubChem CID 71740568) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
PubChem CID71740568
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cnn(-c2cccc([N+](=O)[O-])c2)c14
InChIInChI=1S/C29H37N3O4/c1-5-36-25(33)28(4)13-7-12-27(3)22(28)11-15-29-18-26(2,14-10-23(27)29)24-21(29)17-30-31(24)19-8-6-9-20(16-19)32(34)35/h6,8-9,16-17,22-23H,5,7,10-15,18H2,1-4H3/t22-,23-,26-,27+,28+,29+/m0/s1
InChIKeyYDJMFQXPHNWEKG-TZCXJBIQSA-N
XLogP6.26
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.26
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)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate (CID 71740568) is ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-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)c1cnn(-c2cccc([N+](=O)[O-])c2)c14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
The InChIKey is YDJMFQXPHNWEKG-TZCXJBIQSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-5-36-25(33)28(4)13-7-12-27(3)22(28)11-15-29-18-26(2,14-10-23(27)29)24-21(29)17-30-31(24)19-8-6-9-20(16-19)32(34)35/h6,8-9,16-17,22-23H,5,7,10-15,18H2,1-4H3/t22-,23-,26-,27+,28+,29+/m0/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate has a molecular weight of 491.63 g/mol, XLogP of 6.26, 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)-5,9,13-trimethyl-15-(3-nitrophenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate is sourced from PubChem (CID 71740568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).