(1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid

C22H25N7O2 — CID 154956588

IUPAC(1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid
SMILES[H]/N=C(C(/N)=N/C(=N\[C@H]1[C@@H]2CC[C@@H]([C@@H]3C[C@@H]32)[C@@H]1C(=O)O)c1ccc[nH]1)\c1cccnc1N
InChIInChI=1S/C22H25N7O2/c23-17(12-3-1-8-27-19(12)24)20(25)29-21(15-4-2-7-26-15)28-18-11-6-5-10(13-9-14(11)13)16(18)22(30)31/h1-4,7-8,10-11,13-14,16,18,23,26H,5-6,9H2,(H2,24,27)(H,30,31)(H2,25,28,29)/b23-17+/t10-,11+,13-,14+,16-,18-/m0/s1
InChIKeyFNQKRKXBMMLMRI-IDYMRVSISA-N
MW419.49 g/mol
LogP1.91
Rot. Bonds5

About (1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid

(1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid (PubChem CID 154956588) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid
PubChem CID154956588
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name(1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid
SMILES[H]/N=C(C(/N)=N/C(=N\[C@H]1[C@@H]2CC[C@@H]([C@@H]3C[C@@H]32)[C@@H]1C(=O)O)c1ccc[nH]1)\c1cccnc1N
InChIInChI=1S/C22H25N7O2/c23-17(12-3-1-8-27-19(12)24)20(25)29-21(15-4-2-7-26-15)28-18-11-6-5-10(13-9-14(11)13)16(18)22(30)31/h1-4,7-8,10-11,13-14,16,18,23,26H,5-6,9H2,(H2,24,27)(H,30,31)(H2,25,28,29)/b23-17+/t10-,11+,13-,14+,16-,18-/m0/s1
InChIKeyFNQKRKXBMMLMRI-IDYMRVSISA-N
XLogP1.91
TPSA166.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid?
The IUPAC name of (1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid (CID 154956588) is (1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid.
What is the SMILES notation for (1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid?
The canonical SMILES for (1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid is [H]/N=C(C(/N)=N/C(=N\[C@H]1[C@@H]2CC[C@@H]([C@@H]3C[C@@H]32)[C@@H]1C(=O)O)c1ccc[nH]1)\c1cccnc1N.
What is the InChIKey of (1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid?
The InChIKey is FNQKRKXBMMLMRI-IDYMRVSISA-N. The full InChI is InChI=1S/C22H25N7O2/c23-17(12-3-1-8-27-19(12)24)20(25)29-21(15-4-2-7-26-15)28-18-11-6-5-10(13-9-14(11)13)16(18)22(30)31/h1-4,7-8,10-11,13-14,16,18,23,26H,5-6,9H2,(H2,24,27)(H,30,31)(H2,25,28,29)/b23-17+/t10-,11+,13-,14+,16-,18-/m0/s1.
What are the key properties of (1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid?
(1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid has a molecular weight of 419.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,6S,7S)-7-[[[[1-amino-2-(2-amino-3-pyridinyl)-2-iminoethylidene]amino]-(1H-pyrrol-2-yl)methylidene]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid is sourced from PubChem (CID 154956588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).