N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide

C26H39N3O3 — CID 3470334

IUPACN-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide
SMILESCOCCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H39N3O3/c1-27-8-3-5-23(27)17-29(22-6-7-22)24(30)18-28(9-4-10-32-2)25(31)26-14-19-11-20(15-26)13-21(12-19)16-26/h3,5,8,19-22H,4,6-7,9-18H2,1-2H3
InChIKeyQGFGQVDHWBUPGN-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.60
Rot. Bonds10

About N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide

N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide (PubChem CID 3470334) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide
PubChem CID3470334
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC NameN-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide
SMILESCOCCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H39N3O3/c1-27-8-3-5-23(27)17-29(22-6-7-22)24(30)18-28(9-4-10-32-2)25(31)26-14-19-11-20(15-26)13-21(12-19)16-26/h3,5,8,19-22H,4,6-7,9-18H2,1-2H3
InChIKeyQGFGQVDHWBUPGN-UHFFFAOYSA-N
XLogP3.60
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 3458487
(2R)-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
CID 7216924
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 5222345
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide
CID 4033820
(E)-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide
CID 6079423
3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4043231
N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3939235
N-cyclopropyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3894994
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4237806
3,5-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4212133
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 42767866
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbutanamide
CID 5002955

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide?
The IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide (CID 3470334) is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide?
The canonical SMILES for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide is COCCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide?
The InChIKey is QGFGQVDHWBUPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-27-8-3-5-23(27)17-29(22-6-7-22)24(30)18-28(9-4-10-32-2)25(31)26-14-19-11-20(15-26)13-21(12-19)16-26/h3,5,8,19-22H,4,6-7,9-18H2,1-2H3.
What are the key properties of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide?
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide has a molecular weight of 441.62 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide is sourced from PubChem (CID 3470334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).