3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one

C24H43N3O2 — CID 42881277

IUPAC3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one
SMILESCC(CC(=O)N1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1)CC(C)(C)C
InChIInChI=1S/C24H43N3O2/c1-19(18-24(2,3)4)17-22(28)26-15-9-21(10-16-26)25-13-7-20(8-14-25)23(29)27-11-5-6-12-27/h19-21H,5-18H2,1-4H3
InChIKeyNBIDTMWOZOBRON-UHFFFAOYSA-N
MW405.63 g/mol
LogP3.77
Rot. Bonds5

About 3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one

3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one (PubChem CID 42881277) has the molecular formula C24H43N3O2 and a molecular weight of 405.63 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one
PubChem CID42881277
Molecular FormulaC24H43N3O2
Molecular Weight405.63 g/mol
Exact Mass405.34
IUPAC Name3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one
SMILESCC(CC(=O)N1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1)CC(C)(C)C
InChIInChI=1S/C24H43N3O2/c1-19(18-24(2,3)4)17-22(28)26-15-9-21(10-16-26)25-13-7-20(8-14-25)23(29)27-11-5-6-12-27/h19-21H,5-18H2,1-4H3
InChIKeyNBIDTMWOZOBRON-UHFFFAOYSA-N
XLogP3.77
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one?
The IUPAC name of 3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one (CID 42881277) is 3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one?
The canonical SMILES for 3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one is CC(CC(=O)N1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one?
The InChIKey is NBIDTMWOZOBRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O2/c1-19(18-24(2,3)4)17-22(28)26-15-9-21(10-16-26)25-13-7-20(8-14-25)23(29)27-11-5-6-12-27/h19-21H,5-18H2,1-4H3.
What are the key properties of 3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one?
3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one has a molecular weight of 405.63 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 42881277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).