N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide

C26H26N4O4 — CID 71601635

IUPACN-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide
SMILESCN(CC1COCCO1)C(=O)Cc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIInChI=1S/C26H26N4O4/c1-29(15-21-16-33-7-8-34-21)25(31)10-17-3-4-18-5-6-24-23(26(32)22(18)9-17)11-19(12-27-24)20-13-28-30(2)14-20/h3-6,9,11-14,21H,7-8,10,15-16H2,1-2H3
InChIKeyUIQYIYNZQLDTDH-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.57
Rot. Bonds5

About N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide

N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide (PubChem CID 71601635) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide
PubChem CID71601635
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide
SMILESCN(CC1COCCO1)C(=O)Cc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIInChI=1S/C26H26N4O4/c1-29(15-21-16-33-7-8-34-21)25(31)10-17-3-4-18-5-6-24-23(26(32)22(18)9-17)11-19(12-27-24)20-13-28-30(2)14-20/h3-6,9,11-14,21H,7-8,10,15-16H2,1-2H3
InChIKeyUIQYIYNZQLDTDH-UHFFFAOYSA-N
XLogP2.57
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide (CID 71601635) is N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide is CN(CC1COCCO1)C(=O)Cc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide?
The InChIKey is UIQYIYNZQLDTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-29(15-21-16-33-7-8-34-21)25(31)10-17-3-4-18-5-6-24-23(26(32)22(18)9-17)11-19(12-27-24)20-13-28-30(2)14-20/h3-6,9,11-14,21H,7-8,10,15-16H2,1-2H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide?
N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide has a molecular weight of 458.52 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide is sourced from PubChem (CID 71601635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).