7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium

C28H25N4O2+ — CID 5318871

IUPAC7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium
SMILESCOc1cnc(C2CCCc3c4[nH]c5ccccc5c4c(OC)c[n+]32)c2[nH]c3ccccc3c12
InChIInChI=1S/C28H24N4O2/c1-33-22-14-29-27(28-24(22)16-8-3-6-11-19(16)31-28)21-13-7-12-20-26-25(23(34-2)15-32(20)21)17-9-4-5-10-18(17)30-26/h3-6,8-11,14-15,21H,7,12-13H2,1-2H3,(H,29,31)/p+1
InChIKeyPLMZBLUKRYWASH-UHFFFAOYSA-O
MW449.53 g/mol
LogP5.58
Rot. Bonds3

About 7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium

7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium (PubChem CID 5318871) has the molecular formula C28H25N4O2+ and a molecular weight of 449.53 g/mol. Its IUPAC name is 7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium.

Molecular Properties

Compound Name7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium
PubChem CID5318871
Molecular FormulaC28H25N4O2+
Molecular Weight449.53 g/mol
Exact Mass449.20
IUPAC Name7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium
SMILESCOc1cnc(C2CCCc3c4[nH]c5ccccc5c4c(OC)c[n+]32)c2[nH]c3ccccc3c12
InChIInChI=1S/C28H24N4O2/c1-33-22-14-29-27(28-24(22)16-8-3-6-11-19(16)31-28)21-13-7-12-20-26-25(23(34-2)15-32(20)21)17-9-4-5-10-18(17)30-26/h3-6,8-11,14-15,21H,7,12-13H2,1-2H3,(H,29,31)/p+1
InChIKeyPLMZBLUKRYWASH-UHFFFAOYSA-O
XLogP5.58
TPSA66.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium?
The IUPAC name of 7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium (CID 5318871) is 7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium.
What is the SMILES notation for 7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium?
The canonical SMILES for 7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium is COc1cnc(C2CCCc3c4[nH]c5ccccc5c4c(OC)c[n+]32)c2[nH]c3ccccc3c12.
What is the InChIKey of 7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium?
The InChIKey is PLMZBLUKRYWASH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H24N4O2/c1-33-22-14-29-27(28-24(22)16-8-3-6-11-19(16)31-28)21-13-7-12-20-26-25(23(34-2)15-32(20)21)17-9-4-5-10-18(17)30-26/h3-6,8-11,14-15,21H,7,12-13H2,1-2H3,(H,29,31)/p+1.
What are the key properties of 7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium?
7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium has a molecular weight of 449.53 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium is sourced from PubChem (CID 5318871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).