[5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate

C24H31N3O5 — CID 70438984

IUPAC[5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
SMILESCOCc1c(OC(=O)OC(C)C)ncc2[nH]c3cccc(CN4CC(C)OC(C)C4)c3c12
InChIInChI=1S/C24H31N3O5/c1-14(2)30-24(28)32-23-18(13-29-5)22-20(9-25-23)26-19-8-6-7-17(21(19)22)12-27-10-15(3)31-16(4)11-27/h6-9,14-16,26H,10-13H2,1-5H3
InChIKeyQWGAIICSTXWKLK-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.40
Rot. Bonds6

About [5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate

[5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate (PubChem CID 70438984) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is [5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
PubChem CID70438984
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name[5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
SMILESCOCc1c(OC(=O)OC(C)C)ncc2[nH]c3cccc(CN4CC(C)OC(C)C4)c3c12
InChIInChI=1S/C24H31N3O5/c1-14(2)30-24(28)32-23-18(13-29-5)22-20(9-25-23)26-19-8-6-7-17(21(19)22)12-27-10-15(3)31-16(4)11-27/h6-9,14-16,26H,10-13H2,1-5H3
InChIKeyQWGAIICSTXWKLK-UHFFFAOYSA-N
XLogP4.40
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?
The IUPAC name of [5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate (CID 70438984) is [5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate.
What is the SMILES notation for [5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?
The canonical SMILES for [5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate is COCc1c(OC(=O)OC(C)C)ncc2[nH]c3cccc(CN4CC(C)OC(C)C4)c3c12.
What is the InChIKey of [5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?
The InChIKey is QWGAIICSTXWKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-14(2)30-24(28)32-23-18(13-29-5)22-20(9-25-23)26-19-8-6-7-17(21(19)22)12-27-10-15(3)31-16(4)11-27/h6-9,14-16,26H,10-13H2,1-5H3.
What are the key properties of [5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?
[5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate has a molecular weight of 441.53 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate is sourced from PubChem (CID 70438984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).