[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone

C21H25N5O3 — CID 110145311

IUPAC[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone
SMILESNCCCOc1ccc(C(=O)N2C[C@H](Cc3cn4ccnc4cn3)[C@H](O)C2)cc1
InChIInChI=1S/C21H25N5O3/c22-6-1-9-29-18-4-2-15(3-5-18)21(28)26-12-16(19(27)14-26)10-17-13-25-8-7-23-20(25)11-24-17/h2-5,7-8,11,13,16,19,27H,1,6,9-10,12,14,22H2/t16-,19+/m0/s1
InChIKeyRKBOXSTXJBAQKC-QFBILLFUSA-N
MW395.46 g/mol
LogP1.13
Rot. Bonds7

About [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone

[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 110145311) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID110145311
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone
SMILESNCCCOc1ccc(C(=O)N2C[C@H](Cc3cn4ccnc4cn3)[C@H](O)C2)cc1
InChIInChI=1S/C21H25N5O3/c22-6-1-9-29-18-4-2-15(3-5-18)21(28)26-12-16(19(27)14-26)10-17-13-25-8-7-23-20(25)11-24-17/h2-5,7-8,11,13,16,19,27H,1,6,9-10,12,14,22H2/t16-,19+/m0/s1
InChIKeyRKBOXSTXJBAQKC-QFBILLFUSA-N
XLogP1.13
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-[(3R,4R)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110145337
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
CID 135115586
[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone
CID 118787188
[4-(3-aminopropoxy)piperidin-1-yl]-imidazo[1,2-a]pyridin-6-ylmethanone
CID 119662618
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
CID 135103871
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone
CID 110145694
[(6R)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 125023457
[(6R)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 125025016
[6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-pyrimidin-5-ylmethanone
CID 110111617
[4-(2-aminoethyl)phenyl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 135112421
2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 110145319
(3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 110158425

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone (CID 110145311) is [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone is NCCCOc1ccc(C(=O)N2C[C@H](Cc3cn4ccnc4cn3)[C@H](O)C2)cc1.
What is the InChIKey of [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is RKBOXSTXJBAQKC-QFBILLFUSA-N. The full InChI is InChI=1S/C21H25N5O3/c22-6-1-9-29-18-4-2-15(3-5-18)21(28)26-12-16(19(27)14-26)10-17-13-25-8-7-23-20(25)11-24-17/h2-5,7-8,11,13,16,19,27H,1,6,9-10,12,14,22H2/t16-,19+/m0/s1.
What are the key properties of [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone?
[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 395.46 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110145311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).