(6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one

C19H30N4O2 — CID 155911915

IUPAC(6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one
SMILESCc1nn(CCC(=O)N2CCC[C@@]3(CCCNC3=O)[C@@H]2C)c(C)c1C
InChIInChI=1S/C19H30N4O2/c1-13-14(2)21-23(15(13)3)12-7-17(24)22-11-6-9-19(16(22)4)8-5-10-20-18(19)25/h16H,5-12H2,1-4H3,(H,20,25)/t16-,19-/m0/s1
InChIKeyVZLFIPIIGUCKFP-LPHOPBHVSA-N
MW346.48 g/mol
LogP2.11
Rot. Bonds3

About (6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one

(6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 155911915) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID155911915
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one
SMILESCc1nn(CCC(=O)N2CCC[C@@]3(CCCNC3=O)[C@@H]2C)c(C)c1C
InChIInChI=1S/C19H30N4O2/c1-13-14(2)21-23(15(13)3)12-7-17(24)22-11-6-9-19(16(22)4)8-5-10-20-18(19)25/h16H,5-12H2,1-4H3,(H,20,25)/t16-,19-/m0/s1
InChIKeyVZLFIPIIGUCKFP-LPHOPBHVSA-N
XLogP2.11
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one (CID 155911915) is (6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one is Cc1nn(CCC(=O)N2CCC[C@@]3(CCCNC3=O)[C@@H]2C)c(C)c1C.
What is the InChIKey of (6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is VZLFIPIIGUCKFP-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-13-14(2)21-23(15(13)3)12-7-17(24)22-11-6-9-19(16(22)4)8-5-10-20-18(19)25/h16H,5-12H2,1-4H3,(H,20,25)/t16-,19-/m0/s1.
What are the key properties of (6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one?
(6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 346.48 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-methyl-8-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 155911915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).