(16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate

C20H25N3O3 — CID 163010282

IUPAC(16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate
SMILESO=C(OC1CCN2CC3CC(C(=O)N4C=CCCC34)C2C1)c1ccc[nH]1
InChIInChI=1S/C20H25N3O3/c24-19-15-10-13(17-5-1-2-8-23(17)19)12-22-9-6-14(11-18(15)22)26-20(25)16-4-3-7-21-16/h2-4,7-8,13-15,17-18,21H,1,5-6,9-12H2
InChIKeyMYPCMXFVOYUANL-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.16
Rot. Bonds2

About (16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate

(16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate (PubChem CID 163010282) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate
PubChem CID163010282
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate
SMILESO=C(OC1CCN2CC3CC(C(=O)N4C=CCCC34)C2C1)c1ccc[nH]1
InChIInChI=1S/C20H25N3O3/c24-19-15-10-13(17-5-1-2-8-23(17)19)12-22-9-6-14(11-18(15)22)26-20(25)16-4-3-7-21-16/h2-4,7-8,13-15,17-18,21H,1,5-6,9-12H2
InChIKeyMYPCMXFVOYUANL-UHFFFAOYSA-N
XLogP2.16
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate?
The IUPAC name of (16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate (CID 163010282) is (16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate.
What is the SMILES notation for (16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate?
The canonical SMILES for (16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate is O=C(OC1CCN2CC3CC(C(=O)N4C=CCCC34)C2C1)c1ccc[nH]1.
What is the InChIKey of (16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate?
The InChIKey is MYPCMXFVOYUANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-19-15-10-13(17-5-1-2-8-23(17)19)12-22-9-6-14(11-18(15)22)26-20(25)16-4-3-7-21-16/h2-4,7-8,13-15,17-18,21H,1,5-6,9-12H2.
What are the key properties of (16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate?
(16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-13-en-4-yl) 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 163010282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).