1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide

C25H32N2O4 — CID 42893037

IUPAC1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32N2O4/c28-23(26-14-19-15-30-21-5-1-2-6-22(21)31-19)20-4-3-7-27(20)24(29)25-11-16-8-17(12-25)10-18(9-16)13-25/h1-2,5-6,16-20H,3-4,7-15H2,(H,26,28)
InChIKeyORSPWSVKNBGZBH-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.15
Rot. Bonds4

About 1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide

1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 42893037) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID42893037
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32N2O4/c28-23(26-14-19-15-30-21-5-1-2-6-22(21)31-19)20-4-3-7-27(20)24(29)25-11-16-8-17(12-25)10-18(9-16)13-25/h1-2,5-6,16-20H,3-4,7-15H2,(H,26,28)
InChIKeyORSPWSVKNBGZBH-UHFFFAOYSA-N
XLogP3.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 94630193
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)adamantane-1-carboxamide
CID 42908434
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 51166811
1-(adamantane-1-carbonyl)-N-(pyrrolidin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 119513584
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 7434274
(5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide
CID 7758617
1-(adamantane-1-carbonyl)-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503305
1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
CID 55962552
1-(adamantane-1-carbonyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119508361
(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 38835309
(3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 30784334
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 42924071

Frequently Asked Questions

What is the IUPAC name of 1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 42893037) is 1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCC1COc2ccccc2O1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is ORSPWSVKNBGZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c28-23(26-14-19-15-30-21-5-1-2-6-22(21)31-19)20-4-3-7-27(20)24(29)25-11-16-8-17(12-25)10-18(9-16)13-25/h1-2,5-6,16-20H,3-4,7-15H2,(H,26,28).
What are the key properties of 1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide?
1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42893037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).