N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide

C34H38N4O4 — CID 57432170

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CN(Cc2cn(-c3ccccc3)nc2-c2ccccc2)CCO1
InChIInChI=1S/C34H38N4O4/c1-25(2)20-37(21-26-13-14-30-31(19-26)42-18-17-41-30)34(39)32-24-36(15-16-40-32)22-28-23-38(29-11-7-4-8-12-29)35-33(28)27-9-5-3-6-10-27/h3-14,19,23,25,32H,15-18,20-22,24H2,1-2H3
InChIKeyXJHLYRPEOHIHAU-UHFFFAOYSA-N
MW566.70 g/mol
LogP5.20
Rot. Bonds9

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide (PubChem CID 57432170) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
PubChem CID57432170
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CN(Cc2cn(-c3ccccc3)nc2-c2ccccc2)CCO1
InChIInChI=1S/C34H38N4O4/c1-25(2)20-37(21-26-13-14-30-31(19-26)42-18-17-41-30)34(39)32-24-36(15-16-40-32)22-28-23-38(29-11-7-4-8-12-29)35-33(28)27-9-5-3-6-10-27/h3-14,19,23,25,32H,15-18,20-22,24H2,1-2H3
InChIKeyXJHLYRPEOHIHAU-UHFFFAOYSA-N
XLogP5.20
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432266
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide
CID 57432179
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432163
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432220
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432226
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)morpholine-2-carboxamide
CID 57432164
4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432188
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432210
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
CID 57432145
4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2,2-dimethylpropyl)morpholine-2-carboxamide
CID 16755586
(2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432219
4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432258

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide (CID 57432170) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide is CC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CN(Cc2cn(-c3ccccc3)nc2-c2ccccc2)CCO1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The InChIKey is XJHLYRPEOHIHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-25(2)20-37(21-26-13-14-30-31(19-26)42-18-17-41-30)34(39)32-24-36(15-16-40-32)22-28-23-38(29-11-7-4-8-12-29)35-33(28)27-9-5-3-6-10-27/h3-14,19,23,25,32H,15-18,20-22,24H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide is sourced from PubChem (CID 57432170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).