6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione

C17H18N4O4 — CID 4968071

IUPAC6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3c1c(O)n(C)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N4O4/c1-21-16(23)12(15(22)20-17(21)24)14-13-9(5-6-18-14)10-7-8(25-2)3-4-11(10)19-13/h3-4,7,14,18-19,23H,5-6H2,1-2H3,(H,20,22,24)
InChIKeySEBJZWHHKBLBRL-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.50
Rot. Bonds2

About 6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione

6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione (PubChem CID 4968071) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione
PubChem CID4968071
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3c1c(O)n(C)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N4O4/c1-21-16(23)12(15(22)20-17(21)24)14-13-9(5-6-18-14)10-7-8(25-2)3-4-11(10)19-13/h3-4,7,14,18-19,23H,5-6H2,1-2H3,(H,20,22,24)
InChIKeySEBJZWHHKBLBRL-UHFFFAOYSA-N
XLogP0.50
TPSA112.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4834190
6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1,3-dimethylpyrimidine-2,4-dione
CID 53450972
6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-(1-phenylethyl)pyrimidine-2,4-dione
CID 4967828
1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4833833
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556
6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione
CID 4868667
1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
CID 29098464
6-methoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3481169
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356
1-(2-chloro-4-methoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3986399
1-(2,4-dichlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4596586

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione (CID 4968071) is 6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione is COc1ccc2[nH]c3c(c2c1)CCNC3c1c(O)n(C)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione?
The InChIKey is SEBJZWHHKBLBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-21-16(23)12(15(22)20-17(21)24)14-13-9(5-6-18-14)10-7-8(25-2)3-4-11(10)19-13/h3-4,7,14,18-19,23H,5-6H2,1-2H3,(H,20,22,24).
What are the key properties of 6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione?
6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione has a molecular weight of 342.36 g/mol, XLogP of 0.50, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 4968071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).