4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C19H29N5O — CID 97123528

IUPAC4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCN(C)[C@]3(CCC(=O)N(C)CC3)C2)cc(C#N)n1C
InChIInChI=1S/C19H29N5O/c1-15-16(11-17(12-20)23(15)4)13-24-10-9-22(3)19(14-24)6-5-18(25)21(2)8-7-19/h11H,5-10,13-14H2,1-4H3/t19-/m0/s1
InChIKeyOBLNLUQAKCZEAS-IBGZPJMESA-N
MW343.48 g/mol
LogP1.33
Rot. Bonds2

About 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 97123528) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID97123528
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCN(C)[C@]3(CCC(=O)N(C)CC3)C2)cc(C#N)n1C
InChIInChI=1S/C19H29N5O/c1-15-16(11-17(12-20)23(15)4)13-24-10-9-22(3)19(14-24)6-5-18(25)21(2)8-7-19/h11H,5-10,13-14H2,1-4H3/t19-/m0/s1
InChIKeyOBLNLUQAKCZEAS-IBGZPJMESA-N
XLogP1.33
TPSA55.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 97123528) is 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CN2CCN(C)[C@]3(CCC(=O)N(C)CC3)C2)cc(C#N)n1C.
What is the InChIKey of 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is OBLNLUQAKCZEAS-IBGZPJMESA-N. The full InChI is InChI=1S/C19H29N5O/c1-15-16(11-17(12-20)23(15)4)13-24-10-9-22(3)19(14-24)6-5-18(25)21(2)8-7-19/h11H,5-10,13-14H2,1-4H3/t19-/m0/s1.
What are the key properties of 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 343.48 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 97123528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).