(6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide

C25H31N5O3 — CID 97440284

IUPAC(6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1Cn2ccnc2C2(CCN(C(=O)c3cn(C)c4ccccc34)CC2)O1
InChIInChI=1S/C25H31N5O3/c1-17(2)14-27-22(31)21-16-30-13-10-26-24(30)25(33-21)8-11-29(12-9-25)23(32)19-15-28(3)20-7-5-4-6-18(19)20/h4-7,10,13,15,17,21H,8-9,11-12,14,16H2,1-3H3,(H,27,31)/t21-/m0/s1
InChIKeyYAOCTTNHWXZRON-NRFANRHFSA-N
MW449.56 g/mol
LogP2.68
Rot. Bonds4

About (6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide

(6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide (PubChem CID 97440284) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is (6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide.

Molecular Properties

Compound Name(6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
PubChem CID97440284
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name(6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1Cn2ccnc2C2(CCN(C(=O)c3cn(C)c4ccccc34)CC2)O1
InChIInChI=1S/C25H31N5O3/c1-17(2)14-27-22(31)21-16-30-13-10-26-24(30)25(33-21)8-11-29(12-9-25)23(32)19-15-28(3)20-7-5-4-6-18(19)20/h4-7,10,13,15,17,21H,8-9,11-12,14,16H2,1-3H3,(H,27,31)/t21-/m0/s1
InChIKeyYAOCTTNHWXZRON-NRFANRHFSA-N
XLogP2.68
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylpropyl)-1'-(pyridine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 131649874
1-N',1-N'-dimethyl-6-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1',6-dicarboxamide
CID 133136205
(6R)-N-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 97360794
(6S)-N-[(4-methoxyphenyl)methyl]-1'-(pyrazine-2-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 97360741
(6S)-1'-(2-methylpropanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 97440127
(6R)-N-[(3-methoxyphenyl)methyl]-1'-(1-methylpyrrole-2-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 97360683
(6S)-N-[(4-methoxyphenyl)methyl]-1'-(6-methylpyridine-2-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 97360746
(6S)-N-[(4-methoxyphenyl)methyl]-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 97360739
(6R)-1'-(furan-2-carbonyl)-N-[(4-methoxyphenyl)methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 97360732
(6R)-N-methyl-1'-(oxane-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 97385149
(6R)-N-benzyl-1'-(dimethylsulfamoyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 97440222
1'-(2-fluoroethyl)-N-methylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 118739812

Frequently Asked Questions

What is the IUPAC name of (6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide?
The IUPAC name of (6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide (CID 97440284) is (6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide.
What is the SMILES notation for (6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide?
The canonical SMILES for (6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide is CC(C)CNC(=O)[C@@H]1Cn2ccnc2C2(CCN(C(=O)c3cn(C)c4ccccc34)CC2)O1.
What is the InChIKey of (6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide?
The InChIKey is YAOCTTNHWXZRON-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-17(2)14-27-22(31)21-16-30-13-10-26-24(30)25(33-21)8-11-29(12-9-25)23(32)19-15-28(3)20-7-5-4-6-18(19)20/h4-7,10,13,15,17,21H,8-9,11-12,14,16H2,1-3H3,(H,27,31)/t21-/m0/s1.
What are the key properties of (6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide?
(6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1'-(1-methylindole-3-carbonyl)-N-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide is sourced from PubChem (CID 97440284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).