(1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C22H27N5O3 — CID 69081842

IUPAC(1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)[C@]12C[C@@H](CN1C(=O)O)N(c1ccc(C(=O)Nc3ccccc3N)cn1)C2
InChIInChI=1S/C22H27N5O3/c1-21(2,3)22-10-15(12-27(22)20(29)30)26(13-22)18-9-8-14(11-24-18)19(28)25-17-7-5-4-6-16(17)23/h4-9,11,15H,10,12-13,23H2,1-3H3,(H,25,28)(H,29,30)/t15-,22+/m0/s1
InChIKeyXEQGUZFJYSQKOP-OYHNWAKOSA-N
MW409.49 g/mol
LogP3.27
Rot. Bonds3

About (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 69081842) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID69081842
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name(1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)[C@]12C[C@@H](CN1C(=O)O)N(c1ccc(C(=O)Nc3ccccc3N)cn1)C2
InChIInChI=1S/C22H27N5O3/c1-21(2,3)22-10-15(12-27(22)20(29)30)26(13-22)18-9-8-14(11-24-18)19(28)25-17-7-5-4-6-16(17)23/h4-9,11,15H,10,12-13,23H2,1-3H3,(H,25,28)(H,29,30)/t15-,22+/m0/s1
InChIKeyXEQGUZFJYSQKOP-OYHNWAKOSA-N
XLogP3.27
TPSA111.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide
CID 16662939
N-(2-aminophenyl)-6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carboxamide
CID 69085241
2-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 68900468
[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid
CID 123642305
(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 16662872
tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 25009486
N-(2-aminophenyl)-6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carboxamide
CID 16662758
tert-butyl (5R)-2-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 143469921
benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 16663009
(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide
CID 16662874
N-(2-aminophenyl)-6-[4-anilino-4-(methylcarbamoyl)piperidin-1-yl]pyridine-3-carboxamide
CID 89175435
pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 16663150

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 69081842) is (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)[C@]12C[C@@H](CN1C(=O)O)N(c1ccc(C(=O)Nc3ccccc3N)cn1)C2.
What is the InChIKey of (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XEQGUZFJYSQKOP-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-21(2,3)22-10-15(12-27(22)20(29)30)26(13-22)18-9-8-14(11-24-18)19(28)25-17-7-5-4-6-16(17)23/h4-9,11,15H,10,12-13,23H2,1-3H3,(H,25,28)(H,29,30)/t15-,22+/m0/s1.
What are the key properties of (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 69081842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).