N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C25H32N2O6 — CID 110068010

IUPACN-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESCC(C)OCC(O)CNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2
InChIInChI=1S/C25H32N2O6/c1-17(2)33-16-22(28)15-27-25(30)20-6-7-23-21(14-20)13-18-4-3-5-19(12-18)24(29)26-8-9-31-10-11-32-23/h3-7,12,14,17,22,28H,8-11,13,15-16H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyKOBYCHMVKFZASF-UHFFFAOYSA-N
MW456.54 g/mol
LogP1.93
Rot. Bonds6

About N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 110068010) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
PubChem CID110068010
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC NameN-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESCC(C)OCC(O)CNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2
InChIInChI=1S/C25H32N2O6/c1-17(2)33-16-22(28)15-27-25(30)20-6-7-23-21(14-20)13-18-4-3-5-19(12-18)24(29)26-8-9-31-10-11-32-23/h3-7,12,14,17,22,28H,8-11,13,15-16H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyKOBYCHMVKFZASF-UHFFFAOYSA-N
XLogP1.93
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067651
16-oxo-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067612
N-[[2-(methoxymethyl)phenyl]methyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067592
16-oxo-N-(pyridin-3-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067611
N-(3-chlorophenyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110070716
N-(2-hydroxyethyl)-N-methyl-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110070687
5-(4-propan-2-ylpiperazine-1-carbonyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110070690
16-oxo-N-[(3-piperidin-1-ylphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067596
16-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067657
5-(3-hydroxypiperidine-1-carbonyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110070693
N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155995066
N-(2-methylpropyl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072593

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The IUPAC name of N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 110068010) is N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.
What is the SMILES notation for N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The canonical SMILES for N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is CC(C)OCC(O)CNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2.
What is the InChIKey of N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The InChIKey is KOBYCHMVKFZASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-17(2)33-16-22(28)15-27-25(30)20-6-7-23-21(14-20)13-18-4-3-5-19(12-18)24(29)26-8-9-31-10-11-32-23/h3-7,12,14,17,22,28H,8-11,13,15-16H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is sourced from PubChem (CID 110068010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).