2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid

C29H38N4O4 — CID 45360497

IUPAC2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2)cc1
InChIInChI=1S/C29H38N4O4/c1-30(2)25-8-6-21(7-9-25)29(37)32-13-11-22(15-28(35)36)23(19-32)10-12-31-16-20-14-24(18-31)26-4-3-5-27(34)33(26)17-20/h3-9,20,22-24H,10-19H2,1-2H3,(H,35,36)/t20-,22-,23-,24+/m0/s1
InChIKeyRQIXWJBSJYHNDE-TWDDROGUSA-N
MW506.65 g/mol
LogP2.98
Rot. Bonds7

About 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 45360497) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID45360497
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2)cc1
InChIInChI=1S/C29H38N4O4/c1-30(2)25-8-6-21(7-9-25)29(37)32-13-11-22(15-28(35)36)23(19-32)10-12-31-16-20-14-24(18-31)26-4-3-5-27(34)33(26)17-20/h3-9,20,22-24H,10-19H2,1-2H3,(H,35,36)/t20-,22-,23-,24+/m0/s1
InChIKeyRQIXWJBSJYHNDE-TWDDROGUSA-N
XLogP2.98
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959943
2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 45360498
2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 45360511
3-Ethyl-1-[4-(4-methyl-1-piperazinyl)benzoyl]-3-piperidinecarboxylic acid
CID 72922089
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid
CID 25312570
2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 25312675
2-[(3R,4S)-1-benzyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid
CID 25312762
2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313122
2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 28959729
2-[(3R,4S)-1-benzoyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959833
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid
CID 28959894
2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313130

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid (CID 45360497) is 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid is CN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2)cc1.
What is the InChIKey of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is RQIXWJBSJYHNDE-TWDDROGUSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-30(2)25-8-6-21(7-9-25)29(37)32-13-11-22(15-28(35)36)23(19-32)10-12-31-16-20-14-24(18-31)26-4-3-5-27(34)33(26)17-20/h3-9,20,22-24H,10-19H2,1-2H3,(H,35,36)/t20-,22-,23-,24+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 506.65 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 45360497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).