N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide

C29H37N3O4 — CID 57432226

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)C1CN(Cc2cn(C)c3ccccc23)CCO1
InChIInChI=1S/C29H37N3O4/c1-21(2)16-32(17-22-9-10-26-27(15-22)35-13-6-12-34-26)29(33)28-20-31(11-14-36-28)19-23-18-30(3)25-8-5-4-7-24(23)25/h4-5,7-10,15,18,21,28H,6,11-14,16-17,19-20H2,1-3H3
InChIKeyXTSYPGXUTQXDPX-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.23
Rot. Bonds7

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide (PubChem CID 57432226) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
PubChem CID57432226
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)C1CN(Cc2cn(C)c3ccccc23)CCO1
InChIInChI=1S/C29H37N3O4/c1-21(2)16-32(17-22-9-10-26-27(15-22)35-13-6-12-34-26)29(33)28-20-31(11-14-36-28)19-23-18-30(3)25-8-5-4-7-24(23)25/h4-5,7-10,15,18,21,28H,6,11-14,16-17,19-20H2,1-3H3
InChIKeyXTSYPGXUTQXDPX-UHFFFAOYSA-N
XLogP4.23
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide (CID 57432226) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide is CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)C1CN(Cc2cn(C)c3ccccc23)CCO1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The InChIKey is XTSYPGXUTQXDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-21(2)16-32(17-22-9-10-26-27(15-22)35-13-6-12-34-26)29(33)28-20-31(11-14-36-28)19-23-18-30(3)25-8-5-4-7-24(23)25/h4-5,7-10,15,18,21,28H,6,11-14,16-17,19-20H2,1-3H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide has a molecular weight of 491.63 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide is sourced from PubChem (CID 57432226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).