N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide

C30H29N5O3 — CID 92504518

About N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide (PubChem CID 92504518) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
• PubChem CID: 92504518
• Molecular Formula: C30H29N5O3
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.23
• IUPAC Name: N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
• SMILES: C[C@@H]1CN(C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccnc2)NC(=O)c2ccccc2)C[C@H](C)O1
• InChI: InChI=1S/C30H29N5O3/c1-21-18-34(19-22(2)38-21)30(37)27(32-29(36)23-10-5-3-6-11-23)16-25-20-35(26-13-7-4-8-14-26)33-28(25)24-12-9-15-31-17-24/h3-17,20-22H,18-19H2,1-2H3,(H,32,36)/b27-16-/t21-,22+
• InChIKey: SHTGWDQKVHHMNJ-XTYQMVRJSA-N
• XLogP: 4.34
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide (CID 92504518) is N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide is C[C@@H]1CN(C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccnc2)NC(=O)c2ccccc2)C[C@H](C)O1.

What is the InChIKey of N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?

The InChIKey is SHTGWDQKVHHMNJ-XTYQMVRJSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-21-18-34(19-22(2)38-21)30(37)27(32-29(36)23-10-5-3-6-11-23)16-25-20-35(26-13-7-4-8-14-26)33-28(25)24-12-9-15-31-17-24/h3-17,20-22H,18-19H2,1-2H3,(H,32,36)/b27-16-/t21-,22+.

What are the key properties of N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide has a molecular weight of 507.59 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 92504518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).