(6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C22H33N3O — CID 97132773

IUPAC(6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESC=CCN1CC[C@@]2(CCC1=O)CN(CCCc1ccccc1)CCN2C
InChIInChI=1S/C22H33N3O/c1-3-14-25-16-13-22(12-11-21(25)26)19-24(18-17-23(22)2)15-7-10-20-8-5-4-6-9-20/h3-6,8-9H,1,7,10-19H2,2H3/t22-/m0/s1
InChIKeyAFZUBISXOAAOSJ-QFIPXVFZSA-N
MW355.53 g/mol
LogP2.80
Rot. Bonds6

About (6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97132773) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is (6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97132773
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name(6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESC=CCN1CC[C@@]2(CCC1=O)CN(CCCc1ccccc1)CCN2C
InChIInChI=1S/C22H33N3O/c1-3-14-25-16-13-22(12-11-21(25)26)19-24(18-17-23(22)2)15-7-10-20-8-5-4-6-9-20/h3-6,8-9H,1,7,10-19H2,2H3/t22-/m0/s1
InChIKeyAFZUBISXOAAOSJ-QFIPXVFZSA-N
XLogP2.80
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98788959
1-methyl-10-prop-2-enyl-4-(quinolin-4-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70715822
(6R)-1-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98789048
(6R)-N,1-dimethyl-9-oxo-N-phenyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecane-4-carboxamide
CID 97130965
4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70718122
(6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97116135
(6R)-4-[(5-ethyl-2-pyridinyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98809259
1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70722921
4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70759071
(6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97130092
(6R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98789067
(6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97153896

Frequently Asked Questions

What is the IUPAC name of (6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97132773) is (6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one is C=CCN1CC[C@@]2(CCC1=O)CN(CCCc1ccccc1)CCN2C.
What is the InChIKey of (6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is AFZUBISXOAAOSJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H33N3O/c1-3-14-25-16-13-22(12-11-21(25)26)19-24(18-17-23(22)2)15-7-10-20-8-5-4-6-9-20/h3-6,8-9H,1,7,10-19H2,2H3/t22-/m0/s1.
What are the key properties of (6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 355.53 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97132773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).