1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide

C24H30N4O2 — CID 112791080

IUPAC1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30N4O2/c29-22(25-14-21-26-18-4-1-2-5-19(18)27-21)20-6-3-7-28(20)23(30)24-11-15-8-16(12-24)10-17(9-15)13-24/h1-2,4-5,15-17,20H,3,6-14H2,(H,25,29)(H,26,27)
InChIKeyTXJBDHLOKGCAOP-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.39
Rot. Bonds4

About 1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide

1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 112791080) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID112791080
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30N4O2/c29-22(25-14-21-26-18-4-1-2-5-19(18)27-21)20-6-3-7-28(20)23(30)24-11-15-8-16(12-24)10-17(9-15)13-24/h1-2,4-5,15-17,20H,3,6-14H2,(H,25,29)(H,26,27)
InChIKeyTXJBDHLOKGCAOP-UHFFFAOYSA-N
XLogP3.39
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 60556416
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CID 60559765
N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 71893595
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 15950215
1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
CID 55962552
1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 136576835
1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 42893037
1-(adamantane-1-carbonyl)-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503305
N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide
CID 47178137
1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 134005557
3-amino-N-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119853959
(2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 41271496

Frequently Asked Questions

What is the IUPAC name of 1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide (CID 112791080) is 1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1nc2ccccc2[nH]1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is TXJBDHLOKGCAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c29-22(25-14-21-26-18-4-1-2-5-19(18)27-21)20-6-3-7-28(20)23(30)24-11-15-8-16(12-24)10-17(9-15)13-24/h1-2,4-5,15-17,20H,3,6-14H2,(H,25,29)(H,26,27).
What are the key properties of 1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide?
1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 112791080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).