3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide

C24H28N4O3 — CID 54588471

IUPAC3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide
SMILESCOC1(CO)CCN(c2c3c(c(C(N)=O)c4nc5ccccc5n24)C2CCC3C2)CC1
InChIInChI=1S/C24H28N4O3/c1-31-24(13-29)8-10-27(11-9-24)23-19-15-7-6-14(12-15)18(19)20(21(25)30)22-26-16-4-2-3-5-17(16)28(22)23/h2-5,14-15,29H,6-13H2,1H3,(H2,25,30)
InChIKeyWLELXGCFLYEIBV-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.93
Rot. Bonds4

About 3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide

3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide (PubChem CID 54588471) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide
PubChem CID54588471
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide
SMILESCOC1(CO)CCN(c2c3c(c(C(N)=O)c4nc5ccccc5n24)C2CCC3C2)CC1
InChIInChI=1S/C24H28N4O3/c1-31-24(13-29)8-10-27(11-9-24)23-19-15-7-6-14(12-15)18(19)20(21(25)30)22-26-16-4-2-3-5-17(16)28(22)23/h2-5,14-15,29H,6-13H2,1H3,(H2,25,30)
InChIKeyWLELXGCFLYEIBV-UHFFFAOYSA-N
XLogP2.93
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide?
The IUPAC name of 3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide (CID 54588471) is 3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide.
What is the SMILES notation for 3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide?
The canonical SMILES for 3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide is COC1(CO)CCN(c2c3c(c(C(N)=O)c4nc5ccccc5n24)C2CCC3C2)CC1.
What is the InChIKey of 3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide?
The InChIKey is WLELXGCFLYEIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-31-24(13-29)8-10-27(11-9-24)23-19-15-7-6-14(12-15)18(19)20(21(25)30)22-26-16-4-2-3-5-17(16)28(22)23/h2-5,14-15,29H,6-13H2,1H3,(H2,25,30).
What are the key properties of 3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide?
3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide is sourced from PubChem (CID 54588471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).