1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C28H39N3O3 — CID 26141018

IUPAC1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN([C@H](C)CC(C)C)CC2
InChIInChI=1S/C28H39N3O3/c1-21(2)18-22(3)29-15-12-28(13-16-29)26(32)30(27(33)31(28)14-7-17-34-4)20-23-10-11-24-8-5-6-9-25(24)19-23/h5-6,8-11,19,21-22H,7,12-18,20H2,1-4H3/t22-/m1/s1
InChIKeyKKYHGJZGCFZAHX-JOCHJYFZSA-N
MW465.64 g/mol
LogP4.91
Rot. Bonds9

About 1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26141018) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26141018
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN([C@H](C)CC(C)C)CC2
InChIInChI=1S/C28H39N3O3/c1-21(2)18-22(3)29-15-12-28(13-16-29)26(32)30(27(33)31(28)14-7-17-34-4)20-23-10-11-24-8-5-6-9-25(24)19-23/h5-6,8-11,19,21-22H,7,12-18,20H2,1-4H3/t22-/m1/s1
InChIKeyKKYHGJZGCFZAHX-JOCHJYFZSA-N
XLogP4.91
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(3-phenylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26140364
3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(4-phenylbutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45162214
3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26135405
1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45160699
3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(2-phenylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45162126
8-[(2R)-1-hydroxypropan-2-yl]-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26214040
8-[(2S)-1-hydroxypropan-2-yl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26229646
3-benzyl-1-(3-methoxypropyl)-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26213764
1-methyl-8-(2-methylpropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26229873
3-[(4-methoxyphenyl)methyl]-8-[1-(3-methoxyphenyl)propan-2-yl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45160194
8-[(2S)-1-hydroxypropan-2-yl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26220241
8-[(2R)-butan-2-yl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26231274

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26141018) is 1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN([C@H](C)CC(C)C)CC2.
What is the InChIKey of 1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is KKYHGJZGCFZAHX-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-21(2)18-22(3)29-15-12-28(13-16-29)26(32)30(27(33)31(28)14-7-17-34-4)20-23-10-11-24-8-5-6-9-25(24)19-23/h5-6,8-11,19,21-22H,7,12-18,20H2,1-4H3/t22-/m1/s1.
What are the key properties of 1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 465.64 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-8-[(2R)-4-methylpentan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26141018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).