(4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C25H23N3O5 — CID 1286399

About (4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

(4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 1286399) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is (4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 1286399
• Molecular Formula: C25H23N3O5
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.16
• IUPAC Name: (4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: COc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1CN1CCOCC1
• InChI: InChI=1S/C25H23N3O5/c1-30-19-7-6-15(12-16(19)14-28-8-10-31-11-9-28)21-18(13-26)24(27)33-23-17-4-2-3-5-20(17)32-25(29)22(21)23/h2-7,12,21H,8-11,14,27H2,1H3/t21-/m0/s1
• InChIKey: AXZXXUIOFIOWHQ-NRFANRHFSA-N
• XLogP: 2.85
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 1286399) is (4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1CN1CCOCC1.

What is the InChIKey of (4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The InChIKey is AXZXXUIOFIOWHQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-30-19-7-6-15(12-16(19)14-28-8-10-31-11-9-28)21-18(13-26)24(27)33-23-17-4-2-3-5-20(17)32-25(29)22(21)23/h2-7,12,21H,8-11,14,27H2,1H3/t21-/m0/s1.

What are the key properties of (4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

(4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 445.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 1286399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).