1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one

C33H37NO3 — CID 142162971

IUPAC1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one
SMILESCc1cc(O)cc2cc(-c3ccc(OCCCN4CCCCC4)cc3)c3cc(C(=O)C(C)C)ccc3c12
InChIInChI=1S/C33H37NO3/c1-22(2)33(36)25-10-13-29-31(20-25)30(21-26-19-27(35)18-23(3)32(26)29)24-8-11-28(12-9-24)37-17-7-16-34-14-5-4-6-15-34/h8-13,18-22,35H,4-7,14-17H2,1-3H3
InChIKeyORFRKODTITWVIQ-UHFFFAOYSA-N
MW495.66 g/mol
LogP7.77
Rot. Bonds8

About 1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one

1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one (PubChem CID 142162971) has the molecular formula C33H37NO3 and a molecular weight of 495.66 g/mol. Its IUPAC name is 1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one
PubChem CID142162971
Molecular FormulaC33H37NO3
Molecular Weight495.66 g/mol
Exact Mass495.28
IUPAC Name1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one
SMILESCc1cc(O)cc2cc(-c3ccc(OCCCN4CCCCC4)cc3)c3cc(C(=O)C(C)C)ccc3c12
InChIInChI=1S/C33H37NO3/c1-22(2)33(36)25-10-13-29-31(20-25)30(21-26-19-27(35)18-23(3)32(26)29)24-8-11-28(12-9-24)37-17-7-16-34-14-5-4-6-15-34/h8-13,18-22,35H,4-7,14-17H2,1-3H3
InChIKeyORFRKODTITWVIQ-UHFFFAOYSA-N
XLogP7.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-methyl-7-prop-1-en-2-yl-9-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenanthren-2-ol
CID 18182754
1-[3-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]-2-methylpropan-1-one
CID 19895390
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
[2-(3,4-dihydroxyphenyl)-6-hydroxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362234
[4-(2-piperidin-1-ylethoxy)phenyl]-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]naphthalen-2-yl]methanone
CID 10840369
N-ethyl-6-(3-piperidin-1-ylpropoxy)-N-propan-2-ylnaphthalene-2-carboxamide
CID 69066079
methyl 6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxylate
CID 58933893
6-(4-hydroxyphenyl)-5-[[4-(4-pyrrolidin-1-ylbutoxy)phenyl]methyl]naphthalen-2-ol
CID 18676010
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
1-[4-[3-(diethylamino)propoxy]phenyl]propan-1-one;2-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one;4-(3-piperidin-1-ylpropoxy)benzaldehyde
CID 172731670
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926

Frequently Asked Questions

What is the IUPAC name of 1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one (CID 142162971) is 1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one is Cc1cc(O)cc2cc(-c3ccc(OCCCN4CCCCC4)cc3)c3cc(C(=O)C(C)C)ccc3c12.
What is the InChIKey of 1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one?
The InChIKey is ORFRKODTITWVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO3/c1-22(2)33(36)25-10-13-29-31(20-25)30(21-26-19-27(35)18-23(3)32(26)29)24-8-11-28(12-9-24)37-17-7-16-34-14-5-4-6-15-34/h8-13,18-22,35H,4-7,14-17H2,1-3H3.
What are the key properties of 1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one?
1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one has a molecular weight of 495.66 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-hydroxy-5-methyl-10-[4-(3-piperidin-1-ylpropoxy)phenyl]phenanthren-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 142162971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).