5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide

C28H48N6O3S — CID 25230897

IUPAC5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide
SMILESCCCCC1CN(S(=O)(=O)N(C)C)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C28H48N6O3S/c1-7-8-9-24-20-34(38(36,37)31(5)6)19-14-28(24)12-17-33(18-13-28)27(4)10-15-32(16-11-27)26(35)25-22(2)29-21-30-23(25)3/h21,24H,7-20H2,1-6H3
InChIKeyKROHKDCCNSPEJN-UHFFFAOYSA-N
MW548.80 g/mol
LogP3.49
Rot. Bonds7

About 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide

5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide (PubChem CID 25230897) has the molecular formula C28H48N6O3S and a molecular weight of 548.80 g/mol. Its IUPAC name is 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide.

Molecular Properties

Compound Name5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide
PubChem CID25230897
Molecular FormulaC28H48N6O3S
Molecular Weight548.80 g/mol
Exact Mass548.35
IUPAC Name5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide
SMILESCCCCC1CN(S(=O)(=O)N(C)C)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C28H48N6O3S/c1-7-8-9-24-20-34(38(36,37)31(5)6)19-14-28(24)12-17-33(18-13-28)27(4)10-15-32(16-11-27)26(35)25-22(2)29-21-30-23(25)3/h21,24H,7-20H2,1-6H3
InChIKeyKROHKDCCNSPEJN-UHFFFAOYSA-N
XLogP3.49
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.80
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide?
The IUPAC name of 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide (CID 25230897) is 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide.
What is the SMILES notation for 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide?
The canonical SMILES for 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide is CCCCC1CN(S(=O)(=O)N(C)C)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.
What is the InChIKey of 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide?
The InChIKey is KROHKDCCNSPEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N6O3S/c1-7-8-9-24-20-34(38(36,37)31(5)6)19-14-28(24)12-17-33(18-13-28)27(4)10-15-32(16-11-27)26(35)25-22(2)29-21-30-23(25)3/h21,24H,7-20H2,1-6H3.
What are the key properties of 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide?
5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide has a molecular weight of 548.80 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N,N-dimethyl-3,9-diazaspiro[5.5]undecane-3-sulfonamide is sourced from PubChem (CID 25230897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).