5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide

C26H26N6O3 — CID 90062311

IUPAC5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide
SMILESCOc1cncc(C(=O)Nc2ccc(/C=C/C(=O)N3CC4C=C(c5ccnn5C)CC4C3)cn2)c1
InChIInChI=1S/C26H26N6O3/c1-31-23(7-8-29-31)18-9-20-15-32(16-21(20)10-18)25(33)6-4-17-3-5-24(28-12-17)30-26(34)19-11-22(35-2)14-27-13-19/h3-9,11-14,20-21H,10,15-16H2,1-2H3,(H,28,30,34)/b6-4+
InChIKeyMXIUDCVJIJWJSP-GQCTYLIASA-N
MW470.53 g/mol
LogP3.05
Rot. Bonds6

About 5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide

5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide (PubChem CID 90062311) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide
PubChem CID90062311
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide
SMILESCOc1cncc(C(=O)Nc2ccc(/C=C/C(=O)N3CC4C=C(c5ccnn5C)CC4C3)cn2)c1
InChIInChI=1S/C26H26N6O3/c1-31-23(7-8-29-31)18-9-20-15-32(16-21(20)10-18)25(33)6-4-17-3-5-24(28-12-17)30-26(34)19-11-22(35-2)14-27-13-19/h3-9,11-14,20-21H,10,15-16H2,1-2H3,(H,28,30,34)/b6-4+
InChIKeyMXIUDCVJIJWJSP-GQCTYLIASA-N
XLogP3.05
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide (CID 90062311) is 5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide is COc1cncc(C(=O)Nc2ccc(/C=C/C(=O)N3CC4C=C(c5ccnn5C)CC4C3)cn2)c1.
What is the InChIKey of 5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide?
The InChIKey is MXIUDCVJIJWJSP-GQCTYLIASA-N. The full InChI is InChI=1S/C26H26N6O3/c1-31-23(7-8-29-31)18-9-20-15-32(16-21(20)10-18)25(33)6-4-17-3-5-24(28-12-17)30-26(34)19-11-22(35-2)14-27-13-19/h3-9,11-14,20-21H,10,15-16H2,1-2H3,(H,28,30,34)/b6-4+.
What are the key properties of 5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide?
5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 90062311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).