3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide

C31H43N3O4 — CID 22867369

IUPAC3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide
SMILESC[C@@H](O)CNC(C)(C)CC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1
InChIInChI=1S/C31H43N3O4/c1-23(35)20-32-30(2,3)19-28(36)33-27(22-38-21-24-9-5-4-6-10-24)29(37)34-17-15-31(16-18-34)14-13-25-11-7-8-12-26(25)31/h4-12,23,27,32,35H,13-22H2,1-3H3,(H,33,36)/t23-,27-/m1/s1
InChIKeyZGDAYGZVQDCMKU-YIXXDRMTSA-N
MW521.70 g/mol
LogP3.33
Rot. Bonds11

About 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide

3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide (PubChem CID 22867369) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide.

Molecular Properties

Compound Name3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide
PubChem CID22867369
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Name3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide
SMILESC[C@@H](O)CNC(C)(C)CC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1
InChIInChI=1S/C31H43N3O4/c1-23(35)20-32-30(2,3)19-28(36)33-27(22-38-21-24-9-5-4-6-10-24)29(37)34-17-15-31(16-18-34)14-13-25-11-7-8-12-26(25)31/h4-12,23,27,32,35H,13-22H2,1-3H3,(H,33,36)/t23-,27-/m1/s1
InChIKeyZGDAYGZVQDCMKU-YIXXDRMTSA-N
XLogP3.33
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.70
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide?
The IUPAC name of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide (CID 22867369) is 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide.
What is the SMILES notation for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide?
The canonical SMILES for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide is C[C@@H](O)CNC(C)(C)CC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1.
What is the InChIKey of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide?
The InChIKey is ZGDAYGZVQDCMKU-YIXXDRMTSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-23(35)20-32-30(2,3)19-28(36)33-27(22-38-21-24-9-5-4-6-10-24)29(37)34-17-15-31(16-18-34)14-13-25-11-7-8-12-26(25)31/h4-12,23,27,32,35H,13-22H2,1-3H3,(H,33,36)/t23-,27-/m1/s1.
What are the key properties of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide?
3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide has a molecular weight of 521.70 g/mol, XLogP of 3.33, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]butanamide is sourced from PubChem (CID 22867369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).