2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone

C24H37N3O3 — CID 110070822

IUPAC2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(CC(=O)N2CCC(CO)CC2)Cc2ccccc21
InChIInChI=1S/C24H37N3O3/c1-20(29)27-14-8-4-2-3-7-13-25(17-22-9-5-6-10-23(22)27)18-24(30)26-15-11-21(19-28)12-16-26/h5-6,9-10,21,28H,2-4,7-8,11-19H2,1H3
InChIKeyZKCMPIJVDNUFAF-UHFFFAOYSA-N
MW415.58 g/mol
LogP3.04
Rot. Bonds3

About 2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone

2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 110070822) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID110070822
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(CC(=O)N2CCC(CO)CC2)Cc2ccccc21
InChIInChI=1S/C24H37N3O3/c1-20(29)27-14-8-4-2-3-7-13-25(17-22-9-5-6-10-23(22)27)18-24(30)26-15-11-21(19-28)12-16-26/h5-6,9-10,21,28H,2-4,7-8,11-19H2,1H3
InChIKeyZKCMPIJVDNUFAF-UHFFFAOYSA-N
XLogP3.04
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone (CID 110070822) is 2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone is CC(=O)N1CCCCCCCN(CC(=O)N2CCC(CO)CC2)Cc2ccccc21.
What is the InChIKey of 2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is ZKCMPIJVDNUFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-20(29)27-14-8-4-2-3-7-13-25(17-22-9-5-6-10-23(22)27)18-24(30)26-15-11-21(19-28)12-16-26/h5-6,9-10,21,28H,2-4,7-8,11-19H2,1H3.
What are the key properties of 2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 415.58 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 110070822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).