3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one

C41H70N2O — CID 143485720

IUPAC3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one
SMILESC=C(CC1CC(C)(C)N(C)C(C)(C)C1)C(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)CC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C41H70N2O/c1-28(18-30-24-38(8,9)42(16)39(10,11)25-30)34(35(44)22-31-26-40(12,13)43(17)41(14,15)27-31)21-29-19-32(36(2,3)4)23-33(20-29)37(5,6)7/h19-20,23,30-31,34H,1,18,21-22,24-27H2,2-17H3
InChIKeyVXTXWEXGMPPOGZ-UHFFFAOYSA-N
MW607.02 g/mol
LogP10.14
Rot. Bonds8

About 3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one

3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one (PubChem CID 143485720) has the molecular formula C41H70N2O and a molecular weight of 607.02 g/mol. Its IUPAC name is 3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one.

Molecular Properties

Compound Name3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one
PubChem CID143485720
Molecular FormulaC41H70N2O
Molecular Weight607.02 g/mol
Exact Mass606.55
IUPAC Name3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one
SMILESC=C(CC1CC(C)(C)N(C)C(C)(C)C1)C(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)CC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C41H70N2O/c1-28(18-30-24-38(8,9)42(16)39(10,11)25-30)34(35(44)22-31-26-40(12,13)43(17)41(14,15)27-31)21-29-19-32(36(2,3)4)23-33(20-29)37(5,6)7/h19-20,23,30-31,34H,1,18,21-22,24-27H2,2-17H3
InChIKeyVXTXWEXGMPPOGZ-UHFFFAOYSA-N
XLogP10.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.02
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one?
The IUPAC name of 3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one (CID 143485720) is 3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one.
What is the SMILES notation for 3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one?
The canonical SMILES for 3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one is C=C(CC1CC(C)(C)N(C)C(C)(C)C1)C(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)CC1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of 3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one?
The InChIKey is VXTXWEXGMPPOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H70N2O/c1-28(18-30-24-38(8,9)42(16)39(10,11)25-30)34(35(44)22-31-26-40(12,13)43(17)41(14,15)27-31)21-29-19-32(36(2,3)4)23-33(20-29)37(5,6)7/h19-20,23,30-31,34H,1,18,21-22,24-27H2,2-17H3.
What are the key properties of 3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one?
3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one has a molecular weight of 607.02 g/mol, XLogP of 10.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butylphenyl)methyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]pent-4-en-2-one is sourced from PubChem (CID 143485720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).