8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione

C24H25BrN4O2 — CID 163169016

IUPAC8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione
SMILESCC(C)=CCCC1=CC[C@H](C=NN2C(=O)N=C3C(=Nc4ccc(Br)cc43)C2=O)[C@H](C)C1
InChIInChI=1S/C24H25BrN4O2/c1-14(2)5-4-6-16-7-8-17(15(3)11-16)13-26-29-23(30)22-21(28-24(29)31)19-12-18(25)9-10-20(19)27-22/h5,7,9-10,12-13,15,17H,4,6,8,11H2,1-3H3/t15-,17-/m1/s1
InChIKeyUPKMLOKGYHFXLY-NVXWUHKLSA-N
MW481.39 g/mol
LogP5.99
Rot. Bonds5

About 8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione

8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione (PubChem CID 163169016) has the molecular formula C24H25BrN4O2 and a molecular weight of 481.39 g/mol. Its IUPAC name is 8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione
PubChem CID163169016
Molecular FormulaC24H25BrN4O2
Molecular Weight481.39 g/mol
Exact Mass480.12
IUPAC Name8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione
SMILESCC(C)=CCCC1=CC[C@H](C=NN2C(=O)N=C3C(=Nc4ccc(Br)cc43)C2=O)[C@H](C)C1
InChIInChI=1S/C24H25BrN4O2/c1-14(2)5-4-6-16-7-8-17(15(3)11-16)13-26-29-23(30)22-21(28-24(29)31)19-12-18(25)9-10-20(19)27-22/h5,7,9-10,12-13,15,17H,4,6,8,11H2,1-3H3/t15-,17-/m1/s1
InChIKeyUPKMLOKGYHFXLY-NVXWUHKLSA-N
XLogP5.99
TPSA74.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione (CID 163169016) is 8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione is CC(C)=CCCC1=CC[C@H](C=NN2C(=O)N=C3C(=Nc4ccc(Br)cc43)C2=O)[C@H](C)C1.
What is the InChIKey of 8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione?
The InChIKey is UPKMLOKGYHFXLY-NVXWUHKLSA-N. The full InChI is InChI=1S/C24H25BrN4O2/c1-14(2)5-4-6-16-7-8-17(15(3)11-16)13-26-29-23(30)22-21(28-24(29)31)19-12-18(25)9-10-20(19)27-22/h5,7,9-10,12-13,15,17H,4,6,8,11H2,1-3H3/t15-,17-/m1/s1.
What are the key properties of 8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione?
8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione has a molecular weight of 481.39 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 163169016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).