1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one

C29H34N4O2 — CID 102209795

IUPAC1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@]23c4ccccc4N[C@@H]4N(C)c5cccc6c5[C@@]42CCN([C@@H]13)[C@@H]6[C@H]1OC1(C)C
InChIInChI=1S/C29H34N4O2/c1-5-21(34)32-15-13-28-18-10-6-7-11-19(18)30-25-29(28)14-16-33(26(28)32)23(24-27(2,3)35-24)17-9-8-12-20(22(17)29)31(25)4/h6-12,23-26,30H,5,13-16H2,1-4H3/t23-,24+,25+,26+,28-,29-/m0/s1
InChIKeyOMFQPKNORYZBSJ-XOPPZOBZSA-N
MW470.62 g/mol
LogP3.97
Rot. Bonds2

About 1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one

1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one (PubChem CID 102209795) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one
PubChem CID102209795
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@]23c4ccccc4N[C@@H]4N(C)c5cccc6c5[C@@]42CCN([C@@H]13)[C@@H]6[C@H]1OC1(C)C
InChIInChI=1S/C29H34N4O2/c1-5-21(34)32-15-13-28-18-10-6-7-11-19(18)30-25-29(28)14-16-33(26(28)32)23(24-27(2,3)35-24)17-9-8-12-20(22(17)29)31(25)4/h6-12,23-26,30H,5,13-16H2,1-4H3/t23-,24+,25+,26+,28-,29-/m0/s1
InChIKeyOMFQPKNORYZBSJ-XOPPZOBZSA-N
XLogP3.97
TPSA51.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one?
The IUPAC name of 1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one (CID 102209795) is 1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one?
The canonical SMILES for 1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one is CCC(=O)N1CC[C@@]23c4ccccc4N[C@@H]4N(C)c5cccc6c5[C@@]42CCN([C@@H]13)[C@@H]6[C@H]1OC1(C)C.
What is the InChIKey of 1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one?
The InChIKey is OMFQPKNORYZBSJ-XOPPZOBZSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-5-21(34)32-15-13-28-18-10-6-7-11-19(18)30-25-29(28)14-16-33(26(28)32)23(24-27(2,3)35-24)17-9-8-12-20(22(17)29)31(25)4/h6-12,23-26,30H,5,13-16H2,1-4H3/t23-,24+,25+,26+,28-,29-/m0/s1.
What are the key properties of 1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one?
1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one has a molecular weight of 470.62 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]propan-1-one is sourced from PubChem (CID 102209795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).