4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium

C30H31N4O4+ — CID 163149550

IUPAC4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium
SMILESCOC1=C[NH+]2C(CCCC2c2ncc(OC)c3c2[nH]c2c(OC)cccc23)c2[nH]c3c(OC)cccc3c21
InChIInChI=1S/C30H30N4O4/c1-35-20-12-6-9-17-25-23(38-4)15-34-18(28(25)32-26(17)20)10-7-11-19(34)29-30-24(22(37-3)14-31-29)16-8-5-13-21(36-2)27(16)33-30/h5-6,8-9,12-15,18-19,32-33H,7,10-11H2,1-4H3/p+1
InChIKeyMVIDFJTVUNZECQ-UHFFFAOYSA-O
MW511.60 g/mol
LogP5.03
Rot. Bonds5

About 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium

4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium (PubChem CID 163149550) has the molecular formula C30H31N4O4+ and a molecular weight of 511.60 g/mol. Its IUPAC name is 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium.

Molecular Properties

Compound Name4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium
PubChem CID163149550
Molecular FormulaC30H31N4O4+
Molecular Weight511.60 g/mol
Exact Mass511.23
IUPAC Name4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium
SMILESCOC1=C[NH+]2C(CCCC2c2ncc(OC)c3c2[nH]c2c(OC)cccc23)c2[nH]c3c(OC)cccc3c21
InChIInChI=1S/C30H30N4O4/c1-35-20-12-6-9-17-25-23(38-4)15-34-18(28(25)32-26(17)20)10-7-11-19(34)29-30-24(22(37-3)14-31-29)16-8-5-13-21(36-2)27(16)33-30/h5-6,8-9,12-15,18-19,32-33H,7,10-11H2,1-4H3/p+1
InChIKeyMVIDFJTVUNZECQ-UHFFFAOYSA-O
XLogP5.03
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium with MolForge

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Related Compounds

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CID 23646987
3-[(2S)-2-amino-3-({5-[(E)-2-(2-phenoxypyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
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Frequently Asked Questions

What is the IUPAC name of 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium?
The IUPAC name of 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium (CID 163149550) is 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium.
What is the SMILES notation for 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium?
The canonical SMILES for 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium is COC1=C[NH+]2C(CCCC2c2ncc(OC)c3c2[nH]c2c(OC)cccc23)c2[nH]c3c(OC)cccc3c21.
What is the InChIKey of 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium?
The InChIKey is MVIDFJTVUNZECQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H30N4O4/c1-35-20-12-6-9-17-25-23(38-4)15-34-18(28(25)32-26(17)20)10-7-11-19(34)29-30-24(22(37-3)14-31-29)16-8-5-13-21(36-2)27(16)33-30/h5-6,8-9,12-15,18-19,32-33H,7,10-11H2,1-4H3/p+1.
What are the key properties of 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium?
4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium has a molecular weight of 511.60 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium is sourced from PubChem (CID 163149550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).