(4S)-2-amino-4-(4-tert-butylphenyl)-10-methyl-5-oxo-7-propan-2-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile

C27H28N2O3 — CID 98609910

About (4S)-2-amino-4-(4-tert-butylphenyl)-10-methyl-5-oxo-7-propan-2-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile

(4S)-2-amino-4-(4-tert-butylphenyl)-10-methyl-5-oxo-7-propan-2-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 98609910) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-tert-butylphenyl)-10-methyl-5-oxo-7-propan-2-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-(4-tert-butylphenyl)-10-methyl-5-oxo-7-propan-2-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 98609910
• Molecular Formula: C27H28N2O3
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.21
• IUPAC Name: (4S)-2-amino-4-(4-tert-butylphenyl)-10-methyl-5-oxo-7-propan-2-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: Cc1ccc(C(C)C)c2oc(=O)c3c(c12)OC(N)=C(C#N)[C@@H]3c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H28N2O3/c1-14(2)18-12-7-15(3)20-23(18)32-26(30)22-21(19(13-28)25(29)31-24(20)22)16-8-10-17(11-9-16)27(4,5)6/h7-12,14,21H,29H2,1-6H3/t21-/m0/s1
• InChIKey: IWSCXTITGGZAFA-NRFANRHFSA-N
• XLogP: 5.74
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-tert-butylphenyl)-10-methyl-5-oxo-7-propan-2-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-(4-tert-butylphenyl)-10-methyl-5-oxo-7-propan-2-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 98609910) is (4S)-2-amino-4-(4-tert-butylphenyl)-10-methyl-5-oxo-7-propan-2-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-(4-tert-butylphenyl)-10-methyl-5-oxo-7-propan-2-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-(4-tert-butylphenyl)-10-methyl-5-oxo-7-propan-2-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile is Cc1ccc(C(C)C)c2oc(=O)c3c(c12)OC(N)=C(C#N)[C@@H]3c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4S)-2-amino-4-(4-tert-butylphenyl)-10-methyl-5-oxo-7-propan-2-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The InChIKey is IWSCXTITGGZAFA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-14(2)18-12-7-15(3)20-23(18)32-26(30)22-21(19(13-28)25(29)31-24(20)22)16-8-10-17(11-9-16)27(4,5)6/h7-12,14,21H,29H2,1-6H3/t21-/m0/s1.

What are the key properties of (4S)-2-amino-4-(4-tert-butylphenyl)-10-methyl-5-oxo-7-propan-2-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile?

(4S)-2-amino-4-(4-tert-butylphenyl)-10-methyl-5-oxo-7-propan-2-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 428.53 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-(4-tert-butylphenyl)-10-methyl-5-oxo-7-propan-2-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 98609910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).