(5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone

C18H20N6O — CID 136560385

IUPAC(5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2)[nH]1)N1CCCC(Cc2nn[nH]n2)C1
InChIInChI=1S/C18H20N6O/c25-18(16-9-8-15(19-16)14-6-2-1-3-7-14)24-10-4-5-13(12-24)11-17-20-22-23-21-17/h1-3,6-9,13,19H,4-5,10-12H2,(H,20,21,22,23)
InChIKeyMCBWEOIEDACENC-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.29
Rot. Bonds4

About (5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone

(5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone (PubChem CID 136560385) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is (5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone
PubChem CID136560385
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name(5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2)[nH]1)N1CCCC(Cc2nn[nH]n2)C1
InChIInChI=1S/C18H20N6O/c25-18(16-9-8-15(19-16)14-6-2-1-3-7-14)24-10-4-5-13(12-24)11-17-20-22-23-21-17/h1-3,6-9,13,19H,4-5,10-12H2,(H,20,21,22,23)
InChIKeyMCBWEOIEDACENC-UHFFFAOYSA-N
XLogP2.29
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 119411202
N-(2-aminoethyl)-1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119480719
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone
CID 154872543
[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 133138416
[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone
CID 125003762
2-naphthalen-2-yloxy-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone
CID 167876282
[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 56758126
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020
[3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone
CID 110106668
[2-(aminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119467848
1-[(3S)-3-[(5-phenyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 95825281
(3-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 56744273

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone (CID 136560385) is (5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone is O=C(c1ccc(-c2ccccc2)[nH]1)N1CCCC(Cc2nn[nH]n2)C1.
What is the InChIKey of (5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is MCBWEOIEDACENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c25-18(16-9-8-15(19-16)14-6-2-1-3-7-14)24-10-4-5-13(12-24)11-17-20-22-23-21-17/h1-3,6-9,13,19H,4-5,10-12H2,(H,20,21,22,23).
What are the key properties of (5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone?
(5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 336.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1H-pyrrol-2-yl)-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 136560385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).