1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide

C33H45N3O2 — CID 24875916

IUPAC1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide
SMILESCC(C)(C)CCN1CCC2(CC[C@H](NC(=O)C3CCN(C(=O)c4ccccc4)CC3)c3ccccc32)CC1
InChIInChI=1S/C33H45N3O2/c1-32(2,3)17-22-35-23-18-33(19-24-35)16-13-29(27-11-7-8-12-28(27)33)34-30(37)25-14-20-36(21-15-25)31(38)26-9-5-4-6-10-26/h4-12,25,29H,13-24H2,1-3H3,(H,34,37)/t29-/m0/s1
InChIKeyUYIZTZPUQUJSQN-LJAQVGFWSA-N
MW515.74 g/mol
LogP5.96
Rot. Bonds5

About 1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide

1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide (PubChem CID 24875916) has the molecular formula C33H45N3O2 and a molecular weight of 515.74 g/mol. Its IUPAC name is 1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide
PubChem CID24875916
Molecular FormulaC33H45N3O2
Molecular Weight515.74 g/mol
Exact Mass515.35
IUPAC Name1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide
SMILESCC(C)(C)CCN1CCC2(CC[C@H](NC(=O)C3CCN(C(=O)c4ccccc4)CC3)c3ccccc32)CC1
InChIInChI=1S/C33H45N3O2/c1-32(2,3)17-22-35-23-18-33(19-24-35)16-13-29(27-11-7-8-12-28(27)33)34-30(37)25-14-20-36(21-15-25)31(38)26-9-5-4-6-10-26/h4-12,25,29H,13-24H2,1-3H3,(H,34,37)/t29-/m0/s1
InChIKeyUYIZTZPUQUJSQN-LJAQVGFWSA-N
XLogP5.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide?
The IUPAC name of 1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide (CID 24875916) is 1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide is CC(C)(C)CCN1CCC2(CC[C@H](NC(=O)C3CCN(C(=O)c4ccccc4)CC3)c3ccccc32)CC1.
What is the InChIKey of 1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide?
The InChIKey is UYIZTZPUQUJSQN-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H45N3O2/c1-32(2,3)17-22-35-23-18-33(19-24-35)16-13-29(27-11-7-8-12-28(27)33)34-30(37)25-14-20-36(21-15-25)31(38)26-9-5-4-6-10-26/h4-12,25,29H,13-24H2,1-3H3,(H,34,37)/t29-/m0/s1.
What are the key properties of 1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide?
1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide has a molecular weight of 515.74 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide is sourced from PubChem (CID 24875916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).