[(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol

C20H28N4O — CID 97150090

IUPAC[(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
SMILESCC(C)=CC[C@]1(CO)CCCN(c2ccc(Cn3ccnc3)cn2)C1
InChIInChI=1S/C20H28N4O/c1-17(2)6-8-20(15-25)7-3-10-24(14-20)19-5-4-18(12-22-19)13-23-11-9-21-16-23/h4-6,9,11-12,16,25H,3,7-8,10,13-15H2,1-2H3/t20-/m1/s1
InChIKeyDMNXXBDIAKBQSD-HXUWFJFHSA-N
MW340.47 g/mol
LogP3.26
Rot. Bonds6

About [(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol

[(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol (PubChem CID 97150090) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is [(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
PubChem CID97150090
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name[(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
SMILESCC(C)=CC[C@]1(CO)CCCN(c2ccc(Cn3ccnc3)cn2)C1
InChIInChI=1S/C20H28N4O/c1-17(2)6-8-20(15-25)7-3-10-24(14-20)19-5-4-18(12-22-19)13-23-11-9-21-16-23/h4-6,9,11-12,16,25H,3,7-8,10,13-15H2,1-2H3/t20-/m1/s1
InChIKeyDMNXXBDIAKBQSD-HXUWFJFHSA-N
XLogP3.26
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane
CID 70729491
(3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135117256
[1-(5-chloro-2-pyridinyl)-3-prop-2-enylpiperidin-3-yl]methanol
CID 72901356
[1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]piperidin-3-yl]-phenylmethanone
CID 70723601
5-(imidazol-1-ylmethyl)-2-[3-(2-methylphenyl)piperidin-1-yl]pyridine
CID 70755880
1-[(2R)-1-imidazol-1-ylpropan-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 94172337
[(3S)-1-(furan-3-ylmethyl)-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
CID 97122464
[(3R)-1-(2-methylpyrimidin-4-yl)-3-prop-2-enylpiperidin-3-yl]methanol
CID 97145143
2-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-(imidazol-1-ylmethyl)pyridine
CID 70717549
[1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
CID 70711017
2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol
CID 97148098
(E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid
CID 166452523

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol?
The IUPAC name of [(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol (CID 97150090) is [(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol is CC(C)=CC[C@]1(CO)CCCN(c2ccc(Cn3ccnc3)cn2)C1.
What is the InChIKey of [(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol?
The InChIKey is DMNXXBDIAKBQSD-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H28N4O/c1-17(2)6-8-20(15-25)7-3-10-24(14-20)19-5-4-18(12-22-19)13-23-11-9-21-16-23/h4-6,9,11-12,16,25H,3,7-8,10,13-15H2,1-2H3/t20-/m1/s1.
What are the key properties of [(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol?
[(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol has a molecular weight of 340.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol is sourced from PubChem (CID 97150090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).