[(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

C19H31N7O — CID 164639415

IUPAC[(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCC(C)CCn1nnnc1[C@]1(N(C)C)CCCN(C(=O)c2cccn2C)C1
InChIInChI=1S/C19H31N7O/c1-15(2)9-13-26-18(20-21-22-26)19(23(3)4)10-7-12-25(14-19)17(27)16-8-6-11-24(16)5/h6,8,11,15H,7,9-10,12-14H2,1-5H3/t19-/m0/s1
InChIKeyFIGGXEKVAJOHED-IBGZPJMESA-N
MW373.51 g/mol
LogP1.75
Rot. Bonds6

About [(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

[(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 164639415) has the molecular formula C19H31N7O and a molecular weight of 373.51 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID164639415
Molecular FormulaC19H31N7O
Molecular Weight373.51 g/mol
Exact Mass373.26
IUPAC Name[(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCC(C)CCn1nnnc1[C@]1(N(C)C)CCCN(C(=O)c2cccn2C)C1
InChIInChI=1S/C19H31N7O/c1-15(2)9-13-26-18(20-21-22-26)19(23(3)4)10-7-12-25(14-19)17(27)16-8-6-11-24(16)5/h6,8,11,15H,7,9-10,12-14H2,1-5H3/t19-/m0/s1
InChIKeyFIGGXEKVAJOHED-IBGZPJMESA-N
XLogP1.75
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.51
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-ethylpyrrolo[1,2-d][1,2,4]triazin-1(2H)-one
CID 22514526
N-[4-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide
CID 66584528
4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide
CID 91667377
(1-methylpyrrol-2-yl)-[(5S)-2-pyridin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 3233842
(1-methylpyrrol-2-yl)-[(5S)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 3234171
4-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide
CID 139360947
US11186582, Example 409
CID 118471562
N-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
CID 146637442
3-[5-(4-Fluorophenyl)-4H-1,2,4-triazol-3-YL]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
CID 53192233
[3-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 53499111
(4,5-Dichloro-1-methylpyrrol-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53499214
[3-(2-Methylimidazol-1-yl)piperidin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 53625472

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 164639415) is [(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is CC(C)CCn1nnnc1[C@]1(N(C)C)CCCN(C(=O)c2cccn2C)C1.
What is the InChIKey of [(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is FIGGXEKVAJOHED-IBGZPJMESA-N. The full InChI is InChI=1S/C19H31N7O/c1-15(2)9-13-26-18(20-21-22-26)19(23(3)4)10-7-12-25(14-19)17(27)16-8-6-11-24(16)5/h6,8,11,15H,7,9-10,12-14H2,1-5H3/t19-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
[(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 373.51 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 164639415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).