8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C29H42N4O2 — CID 26215055

IUPAC8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2
InChIInChI=1S/C29H42N4O2/c1-21(2)19-33-27(35)32(14-6-8-22-7-5-13-30-18-22)26(34)29(33)11-15-31(16-12-29)20-23-9-10-24-17-25(23)28(24,3)4/h5,7,9,13,18,21,24-25H,6,8,10-12,14-17,19-20H2,1-4H3/t24-,25-/m0/s1
InChIKeyNQAREZPBUVQLLT-DQEYMECFSA-N
MW478.68 g/mol
LogP4.76
Rot. Bonds8

About 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26215055) has the molecular formula C29H42N4O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26215055
Molecular FormulaC29H42N4O2
Molecular Weight478.68 g/mol
Exact Mass478.33
IUPAC Name8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2
InChIInChI=1S/C29H42N4O2/c1-21(2)19-33-27(35)32(14-6-8-22-7-5-13-30-18-22)26(34)29(33)11-15-31(16-12-29)20-23-9-10-24-17-25(23)28(24,3)4/h5,7,9,13,18,21,24-25H,6,8,10-12,14-17,19-20H2,1-4H3/t24-,25-/m0/s1
InChIKeyNQAREZPBUVQLLT-DQEYMECFSA-N
XLogP4.76
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.68
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26225610
8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-methyl-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26214852
1-ethyl-8-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26214490
8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26137020
1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 131939280
8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26137235
8-benzyl-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26140834
1-ethyl-8-(1-hydroxypropan-2-yl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45160047
1-benzyl-3-(3-pyridin-3-ylpropyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26233358
1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26143532
8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26234905
1-(2-methoxyethyl)-8-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26141284

Frequently Asked Questions

What is the IUPAC name of 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26215055) is 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2.
What is the InChIKey of 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is NQAREZPBUVQLLT-DQEYMECFSA-N. The full InChI is InChI=1S/C29H42N4O2/c1-21(2)19-33-27(35)32(14-6-8-22-7-5-13-30-18-22)26(34)29(33)11-15-31(16-12-29)20-23-9-10-24-17-25(23)28(24,3)4/h5,7,9,13,18,21,24-25H,6,8,10-12,14-17,19-20H2,1-4H3/t24-,25-/m0/s1.
What are the key properties of 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 478.68 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26215055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).