[(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate

C26H37N7O3 — CID 167231394

IUPAC[(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate
SMILESCC(C)(C)n1nc([C@H]2CC[C@@H](OC(=O)n3ccnc3)C2)cc1Nc1cccc(COCCCCN)n1
InChIInChI=1S/C26H37N7O3/c1-26(2,3)33-24(30-23-8-6-7-20(29-23)17-35-14-5-4-11-27)16-22(31-33)19-9-10-21(15-19)36-25(34)32-13-12-28-18-32/h6-8,12-13,16,18-19,21H,4-5,9-11,14-15,17,27H2,1-3H3,(H,29,30)/t19-,21+/m0/s1
InChIKeyBQSGFOYDTCNFDM-PZJWPPBQSA-N
MW495.63 g/mol
LogP4.55
Rot. Bonds10

About [(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate

[(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate (PubChem CID 167231394) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate
PubChem CID167231394
Molecular FormulaC26H37N7O3
Molecular Weight495.63 g/mol
Exact Mass495.30
IUPAC Name[(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate
SMILESCC(C)(C)n1nc([C@H]2CC[C@@H](OC(=O)n3ccnc3)C2)cc1Nc1cccc(COCCCCN)n1
InChIInChI=1S/C26H37N7O3/c1-26(2,3)33-24(30-23-8-6-7-20(29-23)17-35-14-5-4-11-27)16-22(31-33)19-9-10-21(15-19)36-25(34)32-13-12-28-18-32/h6-8,12-13,16,18-19,21H,4-5,9-11,14-15,17,27H2,1-3H3,(H,29,30)/t19-,21+/m0/s1
InChIKeyBQSGFOYDTCNFDM-PZJWPPBQSA-N
XLogP4.55
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate?
The IUPAC name of [(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate (CID 167231394) is [(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate.
What is the SMILES notation for [(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate?
The canonical SMILES for [(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate is CC(C)(C)n1nc([C@H]2CC[C@@H](OC(=O)n3ccnc3)C2)cc1Nc1cccc(COCCCCN)n1.
What is the InChIKey of [(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate?
The InChIKey is BQSGFOYDTCNFDM-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H37N7O3/c1-26(2,3)33-24(30-23-8-6-7-20(29-23)17-35-14-5-4-11-27)16-22(31-33)19-9-10-21(15-19)36-25(34)32-13-12-28-18-32/h6-8,12-13,16,18-19,21H,4-5,9-11,14-15,17,27H2,1-3H3,(H,29,30)/t19-,21+/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate?
[(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate has a molecular weight of 495.63 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate is sourced from PubChem (CID 167231394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).