2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine

C28H41N3O5 — CID 142120704

IUPAC2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine
SMILESCCCON(C)CCC.COc1cc(C2CC(CCc3ccccn3)N(CC=O)C2)cc2c1OCO2
InChIInChI=1S/C21H24N2O4.C7H17NO/c1-25-19-11-15(12-20-21(19)27-14-26-20)16-10-18(23(13-16)8-9-24)6-5-17-4-2-3-7-22-17;1-4-6-8(3)9-7-5-2/h2-4,7,9,11-12,16,18H,5-6,8,10,13-14H2,1H3;4-7H2,1-3H3
InChIKeyNTQJBOYIMSVJNW-UHFFFAOYSA-N
MW499.65 g/mol
LogP4.48
Rot. Bonds12

About 2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine

2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine (PubChem CID 142120704) has the molecular formula C28H41N3O5 and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine.

Molecular Properties

Compound Name2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine
PubChem CID142120704
Molecular FormulaC28H41N3O5
Molecular Weight499.65 g/mol
Exact Mass499.30
IUPAC Name2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine
SMILESCCCON(C)CCC.COc1cc(C2CC(CCc3ccccn3)N(CC=O)C2)cc2c1OCO2
InChIInChI=1S/C21H24N2O4.C7H17NO/c1-25-19-11-15(12-20-21(19)27-14-26-20)16-10-18(23(13-16)8-9-24)6-5-17-4-2-3-7-22-17;1-4-6-8(3)9-7-5-2/h2-4,7,9,11-12,16,18H,5-6,8,10,13-14H2,1H3;4-7H2,1-3H3
InChIKeyNTQJBOYIMSVJNW-UHFFFAOYSA-N
XLogP4.48
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine?
The IUPAC name of 2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine (CID 142120704) is 2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine.
What is the SMILES notation for 2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine?
The canonical SMILES for 2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine is CCCON(C)CCC.COc1cc(C2CC(CCc3ccccn3)N(CC=O)C2)cc2c1OCO2.
What is the InChIKey of 2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine?
The InChIKey is NTQJBOYIMSVJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.C7H17NO/c1-25-19-11-15(12-20-21(19)27-14-26-20)16-10-18(23(13-16)8-9-24)6-5-17-4-2-3-7-22-17;1-4-6-8(3)9-7-5-2/h2-4,7,9,11-12,16,18H,5-6,8,10,13-14H2,1H3;4-7H2,1-3H3.
What are the key properties of 2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine?
2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine has a molecular weight of 499.65 g/mol, XLogP of 4.48, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine is sourced from PubChem (CID 142120704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).