4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide

C41H61N3O — CID 147446010

IUPAC4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide
SMILESCC[C@H]1CCC2(CCN(CCC(C)(C)C(=O)NC3CCC4(CCN(CCC(C)C)CC4)c4ccccc43)CC2)c2ccccc21
InChIInChI=1S/C41H61N3O/c1-6-32-15-18-40(35-13-9-7-11-33(32)35)23-29-44(30-24-40)26-20-39(4,5)38(45)42-37-16-19-41(36-14-10-8-12-34(36)37)21-27-43(28-22-41)25-17-31(2)3/h7-14,31-32,37H,6,15-30H2,1-5H3,(H,42,45)/t32-,37?/m0/s1
InChIKeyDXDCDVVFJAWAAB-XRRNFBIGSA-N
MW611.96 g/mol
LogP8.75
Rot. Bonds9

About 4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide

4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide (PubChem CID 147446010) has the molecular formula C41H61N3O and a molecular weight of 611.96 g/mol. Its IUPAC name is 4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide.

Molecular Properties

Compound Name4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide
PubChem CID147446010
Molecular FormulaC41H61N3O
Molecular Weight611.96 g/mol
Exact Mass611.48
IUPAC Name4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide
SMILESCC[C@H]1CCC2(CCN(CCC(C)(C)C(=O)NC3CCC4(CCN(CCC(C)C)CC4)c4ccccc43)CC2)c2ccccc21
InChIInChI=1S/C41H61N3O/c1-6-32-15-18-40(35-13-9-7-11-33(32)35)23-29-44(30-24-40)26-20-39(4,5)38(45)42-37-16-19-41(36-14-10-8-12-34(36)37)21-27-43(28-22-41)25-17-31(2)3/h7-14,31-32,37H,6,15-30H2,1-5H3,(H,42,45)/t32-,37?/m0/s1
InChIKeyDXDCDVVFJAWAAB-XRRNFBIGSA-N
XLogP8.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.96
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide?
The IUPAC name of 4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide (CID 147446010) is 4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide.
What is the SMILES notation for 4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide?
The canonical SMILES for 4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide is CC[C@H]1CCC2(CCN(CCC(C)(C)C(=O)NC3CCC4(CCN(CCC(C)C)CC4)c4ccccc43)CC2)c2ccccc21.
What is the InChIKey of 4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide?
The InChIKey is DXDCDVVFJAWAAB-XRRNFBIGSA-N. The full InChI is InChI=1S/C41H61N3O/c1-6-32-15-18-40(35-13-9-7-11-33(32)35)23-29-44(30-24-40)26-20-39(4,5)38(45)42-37-16-19-41(36-14-10-8-12-34(36)37)21-27-43(28-22-41)25-17-31(2)3/h7-14,31-32,37H,6,15-30H2,1-5H3,(H,42,45)/t32-,37?/m0/s1.
What are the key properties of 4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide?
4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide has a molecular weight of 611.96 g/mol, XLogP of 8.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]-2,2-dimethyl-N-[1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]butanamide is sourced from PubChem (CID 147446010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).