8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one

C21H21BrN4O — CID 7006039

About 8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one

8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 7006039) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is 8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

• Compound Name: 8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
• PubChem CID: 7006039
• Molecular Formula: C21H21BrN4O
• Molecular Weight: 425.33 g/mol
• Exact Mass: 424.09
• IUPAC Name: 8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
• SMILES: Cc1nc2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C\C1=CC[C@@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H21BrN4O/c1-11-24-18-15-9-14(22)6-7-17(15)25-19(18)20(27)26(11)23-10-12-4-5-13-8-16(12)21(13,2)3/h4,6-7,9-10,13,16,25H,5,8H2,1-3H3/b23-10-/t13-,16+/m1/s1
• InChIKey: PWPJPCGGMJRMHE-CRCXYAETSA-N
• XLogP: 4.78
• TPSA: 63.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.33
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?

The IUPAC name of 8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one (CID 7006039) is 8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one.

What is the SMILES notation for 8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?

The canonical SMILES for 8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one is Cc1nc2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C\C1=CC[C@@H]2C[C@@H]1C2(C)C.

What is the InChIKey of 8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?

The InChIKey is PWPJPCGGMJRMHE-CRCXYAETSA-N. The full InChI is InChI=1S/C21H21BrN4O/c1-11-24-18-15-9-14(22)6-7-17(15)25-19(18)20(27)26(11)23-10-12-4-5-13-8-16(12)21(13,2)3/h4,6-7,9-10,13,16,25H,5,8H2,1-3H3/b23-10-/t13-,16+/m1/s1.

What are the key properties of 8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?

8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 425.33 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 7006039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).