(3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone

C28H35NO — CID 175623619

IUPAC(3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone
SMILESC#CC=C1C2CC3(C(=O)N4CC[C@H](C)C(C)(C)C4)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C28H35NO/c1-5-9-24-21-14-27(23-10-7-6-8-11-23)15-22(24)17-28(16-21,18-27)25(30)29-13-12-20(2)26(3,4)19-29/h1,6-11,20-22H,12-19H2,2-4H3/b24-9-/t20-,21?,22?,27?,28?/m0/s1
InChIKeyOFNLZUMHBMLFGM-ROEVWLDNSA-N
MW401.59 g/mol
LogP5.59
Rot. Bonds2

About (3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone

(3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone (PubChem CID 175623619) has the molecular formula C28H35NO and a molecular weight of 401.59 g/mol. Its IUPAC name is (3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone
PubChem CID175623619
Molecular FormulaC28H35NO
Molecular Weight401.59 g/mol
Exact Mass401.27
IUPAC Name(3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone
SMILESC#CC=C1C2CC3(C(=O)N4CC[C@H](C)C(C)(C)C4)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C28H35NO/c1-5-9-24-21-14-27(23-10-7-6-8-11-23)15-22(24)17-28(16-21,18-27)25(30)29-13-12-20(2)26(3,4)19-29/h1,6-11,20-22H,12-19H2,2-4H3/b24-9-/t20-,21?,22?,27?,28?/m0/s1
InChIKeyOFNLZUMHBMLFGM-ROEVWLDNSA-N
XLogP5.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile
CID 162526129
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone
CID 175635779
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-1-adamantyl)methanone
CID 162526040
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone
CID 162525834
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone
CID 162525540
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone
CID 162525908
3-phenyl-6-propylideneadamantane-1-carboxamide
CID 166909043
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
6-benzylidene-3-phenyladamantane-1-carboxamide
CID 162754646
azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone
CID 98537815
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione
CID 166908406

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone?
The IUPAC name of (3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone (CID 175623619) is (3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone?
The canonical SMILES for (3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone is C#CC=C1C2CC3(C(=O)N4CC[C@H](C)C(C)(C)C4)CC1CC(c1ccccc1)(C2)C3.
What is the InChIKey of (3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone?
The InChIKey is OFNLZUMHBMLFGM-ROEVWLDNSA-N. The full InChI is InChI=1S/C28H35NO/c1-5-9-24-21-14-27(23-10-7-6-8-11-23)15-22(24)17-28(16-21,18-27)25(30)29-13-12-20(2)26(3,4)19-29/h1,6-11,20-22H,12-19H2,2-4H3/b24-9-/t20-,21?,22?,27?,28?/m0/s1.
What are the key properties of (3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone?
(3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone has a molecular weight of 401.59 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 175623619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).