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N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide

C27H33N3O4 — CID 57432163

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CN(Cc2c[nH]c3ccccc23)CCO1
InChIInChI=1S/C27H33N3O4/c1-19(2)15-30(16-20-7-8-24-25(13-20)34-12-11-33-24)27(31)26-18-29(9-10-32-26)17-21-14-28-23-6-4-3-5-22(21)23/h3-8,13-14,19,26,28H,9-12,15-18H2,1-2H3
InChIKeyNBTNIGCZNZPWSK-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.82
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide (PubChem CID 57432163) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
PubChem CID57432163
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CN(Cc2c[nH]c3ccccc23)CCO1
InChIInChI=1S/C27H33N3O4/c1-19(2)15-30(16-20-7-8-24-25(13-20)34-12-11-33-24)27(31)26-18-29(9-10-32-26)17-21-14-28-23-6-4-3-5-22(21)23/h3-8,13-14,19,26,28H,9-12,15-18H2,1-2H3
InChIKeyNBTNIGCZNZPWSK-UHFFFAOYSA-N
XLogP3.82
TPSA67.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide (CID 57432163) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide is CC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CN(Cc2c[nH]c3ccccc23)CCO1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
The InChIKey is NBTNIGCZNZPWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-19(2)15-30(16-20-7-8-24-25(13-20)34-12-11-33-24)27(31)26-18-29(9-10-32-26)17-21-14-28-23-6-4-3-5-22(21)23/h3-8,13-14,19,26,28H,9-12,15-18H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide is sourced from PubChem (CID 57432163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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