6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

C35H30N4O5 — CID 137070163

IUPAC6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1N=Cc1c(O)n(-c2ccc(C45CC6CC(CC(C6)C4)C5)cc2)c(=O)[nH]c1=O)CC3
InChIInChI=1S/C35H30N4O5/c40-30-27(17-36-39-32(42)25-9-3-21-1-2-22-4-10-26(33(39)43)29(25)28(21)22)31(41)38(34(44)37-30)24-7-5-23(6-8-24)35-14-18-11-19(15-35)13-20(12-18)16-35/h3-10,17-20,41H,1-2,11-16H2,(H,37,40,44)
InChIKeyLRZROTWYQUPHII-UHFFFAOYSA-N
MW586.65 g/mol
LogP4.58
Rot. Bonds4

About 6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (PubChem CID 137070163) has the molecular formula C35H30N4O5 and a molecular weight of 586.65 g/mol. Its IUPAC name is 6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.

Molecular Properties

Compound Name6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
PubChem CID137070163
Molecular FormulaC35H30N4O5
Molecular Weight586.65 g/mol
Exact Mass586.22
IUPAC Name6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1N=Cc1c(O)n(-c2ccc(C45CC6CC(CC(C6)C4)C5)cc2)c(=O)[nH]c1=O)CC3
InChIInChI=1S/C35H30N4O5/c40-30-27(17-36-39-32(42)25-9-3-21-1-2-22-4-10-26(33(39)43)29(25)28(21)22)31(41)38(34(44)37-30)24-7-5-23(6-8-24)35-14-18-11-19(15-35)13-20(12-18)16-35/h3-10,17-20,41H,1-2,11-16H2,(H,37,40,44)
InChIKeyLRZROTWYQUPHII-UHFFFAOYSA-N
XLogP4.58
TPSA124.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The IUPAC name of 6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (CID 137070163) is 6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.
What is the SMILES notation for 6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The canonical SMILES for 6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is O=C1c2ccc3c4c(ccc(c24)C(=O)N1N=Cc1c(O)n(-c2ccc(C45CC6CC(CC(C6)C4)C5)cc2)c(=O)[nH]c1=O)CC3.
What is the InChIKey of 6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The InChIKey is LRZROTWYQUPHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O5/c40-30-27(17-36-39-32(42)25-9-3-21-1-2-22-4-10-26(33(39)43)29(25)28(21)22)31(41)38(34(44)37-30)24-7-5-23(6-8-24)35-14-18-11-19(15-35)13-20(12-18)16-35/h3-10,17-20,41H,1-2,11-16H2,(H,37,40,44).
What are the key properties of 6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione has a molecular weight of 586.65 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is sourced from PubChem (CID 137070163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).