4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid

C27H38N4O3 — CID 66628251

IUPAC4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1C2CCC1CN(c1cccnc1)CC2
InChIInChI=1S/C27H38N4O3/c1-26(2,31-20-5-6-22(31)16-30(9-7-20)21-4-3-8-28-15-21)24(32)29-23-18-10-17-11-19(23)14-27(12-17,13-18)25(33)34/h3-4,8,15,17-20,22-23H,5-7,9-14,16H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyFIVCAYKUNLNLMW-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.30
Rot. Bonds5

About 4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid

4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 66628251) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid
PubChem CID66628251
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1C2CCC1CN(c1cccnc1)CC2
InChIInChI=1S/C27H38N4O3/c1-26(2,31-20-5-6-22(31)16-30(9-7-20)21-4-3-8-28-15-21)24(32)29-23-18-10-17-11-19(23)14-27(12-17,13-18)25(33)34/h3-4,8,15,17-20,22-23H,5-7,9-14,16H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyFIVCAYKUNLNLMW-UHFFFAOYSA-N
XLogP3.30
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid (CID 66628251) is 4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1C2CCC1CN(c1cccnc1)CC2.
What is the InChIKey of 4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is FIVCAYKUNLNLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-26(2,31-20-5-6-22(31)16-30(9-7-20)21-4-3-8-28-15-21)24(32)29-23-18-10-17-11-19(23)14-27(12-17,13-18)25(33)34/h3-4,8,15,17-20,22-23H,5-7,9-14,16H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 466.63 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 66628251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).