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

C21H33N5O — CID 97116135

IUPAC(6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESC=CCN1CC[C@@]2(CCC1=O)CN(Cc1ccc(N(C)C)nc1)CCN2C
InChIInChI=1S/C21H33N5O/c1-5-11-26-12-10-21(9-8-20(26)27)17-25(14-13-24(21)4)16-18-6-7-19(22-15-18)23(2)3/h5-7,15H,1,8-14,16-17H2,2-4H3/t21-/m0/s1
InChIKeyZQVPVIBQTJOLTE-NRFANRHFSA-N
MW371.53 g/mol
LogP1.83
Rot. Bonds5

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

(6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97116135) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is (6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97116135
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name(6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESC=CCN1CC[C@@]2(CCC1=O)CN(Cc1ccc(N(C)C)nc1)CCN2C
InChIInChI=1S/C21H33N5O/c1-5-11-26-12-10-21(9-8-20(26)27)17-25(14-13-24(21)4)16-18-6-7-19(22-15-18)23(2)3/h5-7,15H,1,8-14,16-17H2,2-4H3/t21-/m0/s1
InChIKeyZQVPVIBQTJOLTE-NRFANRHFSA-N
XLogP1.83
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 98809259
4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70759071
1-methyl-10-prop-2-enyl-4-(quinolin-4-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70715822
(6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97132773
(6R)-1-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98789048
(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
(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-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-methyl-1,4-diazepan-5-one
CID 77082192
4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70718122
(6R)-N,1-dimethyl-9-oxo-N-phenyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecane-4-carboxamide
CID 97130965

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97116135) is (6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one is C=CCN1CC[C@@]2(CCC1=O)CN(Cc1ccc(N(C)C)nc1)CCN2C.
What is the InChIKey of (6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is ZQVPVIBQTJOLTE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H33N5O/c1-5-11-26-12-10-21(9-8-20(26)27)17-25(14-13-24(21)4)16-18-6-7-19(22-15-18)23(2)3/h5-7,15H,1,8-14,16-17H2,2-4H3/t21-/m0/s1.
What are the key properties of (6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 371.53 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97116135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).