1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one

C29H35NO2 — CID 160946733

IUPAC1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one
SMILESC=CCC1(CC=C)c2cc(CO)ccc2-c2ccc(C(=O)C(C)(C)N3CCCCC3)cc21
InChIInChI=1S/C29H35NO2/c1-5-14-29(15-6-2)25-18-21(20-31)10-12-23(25)24-13-11-22(19-26(24)29)27(32)28(3,4)30-16-8-7-9-17-30/h5-6,10-13,18-19,31H,1-2,7-9,14-17,20H2,3-4H3
InChIKeyYLXHVRISKBEHIN-UHFFFAOYSA-N
MW429.60 g/mol
LogP6.04
Rot. Bonds8

About 1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one

1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one (PubChem CID 160946733) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is 1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one
PubChem CID160946733
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC Name1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one
SMILESC=CCC1(CC=C)c2cc(CO)ccc2-c2ccc(C(=O)C(C)(C)N3CCCCC3)cc21
InChIInChI=1S/C29H35NO2/c1-5-14-29(15-6-2)25-18-21(20-31)10-12-23(25)24-13-11-22(19-26(24)29)27(32)28(3,4)30-16-8-7-9-17-30/h5-6,10-13,18-19,31H,1-2,7-9,14-17,20H2,3-4H3
InChIKeyYLXHVRISKBEHIN-UHFFFAOYSA-N
XLogP6.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 56.04
H-Bond Donors ≤ 51
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 1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one (CID 160946733) is 1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one is C=CCC1(CC=C)c2cc(CO)ccc2-c2ccc(C(=O)C(C)(C)N3CCCCC3)cc21.
What is the InChIKey of 1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one?
The InChIKey is YLXHVRISKBEHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO2/c1-5-14-29(15-6-2)25-18-21(20-31)10-12-23(25)24-13-11-22(19-26(24)29)27(32)28(3,4)30-16-8-7-9-17-30/h5-6,10-13,18-19,31H,1-2,7-9,14-17,20H2,3-4H3.
What are the key properties of 1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one?
1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one has a molecular weight of 429.60 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(hydroxymethyl)-9,9-bis(prop-2-enyl)fluoren-2-yl]-2-methyl-2-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 160946733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).