(2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one

C19H27N7O2 — CID 97276630

IUPAC(2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H](C)Cn1cncn1)CC2
InChIInChI=1S/C19H27N7O2/c1-3-16(27)26-7-4-15-17(22-12-21-15)19(26)5-8-24(9-6-19)18(28)14(2)10-25-13-20-11-23-25/h11-14H,3-10H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyOJUYTRJYDPIMFU-AWEZNQCLSA-N
MW385.47 g/mol
LogP0.95
Rot. Bonds4

About (2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one

(2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 97276630) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID97276630
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Name(2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H](C)Cn1cncn1)CC2
InChIInChI=1S/C19H27N7O2/c1-3-16(27)26-7-4-15-17(22-12-21-15)19(26)5-8-24(9-6-19)18(28)14(2)10-25-13-20-11-23-25/h11-14H,3-10H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyOJUYTRJYDPIMFU-AWEZNQCLSA-N
XLogP0.95
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one (CID 97276630) is (2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one is CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H](C)Cn1cncn1)CC2.
What is the InChIKey of (2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is OJUYTRJYDPIMFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-3-16(27)26-7-4-15-17(22-12-21-15)19(26)5-8-24(9-6-19)18(28)14(2)10-25-13-20-11-23-25/h11-14H,3-10H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
(2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 385.47 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 97276630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).