2-[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-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

C27H35N3O4 — CID 25312770

IUPAC2-[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-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
SMILESO=C(O)C[C@@H]1CCN(Cc2ccccc2O)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C27H35N3O4/c31-25-6-2-1-4-22(25)17-29-10-8-20(13-27(33)34)21(16-29)9-11-28-14-19-12-23(18-28)24-5-3-7-26(32)30(24)15-19/h1-7,19-21,23,31H,8-18H2,(H,33,34)/t19-,20-,21-,23+/m0/s1
InChIKeyFDOJDEODULYEDE-VVSUKSJXSA-N
MW465.59 g/mol
LogP2.98
Rot. Bonds7

About 2-[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-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-[(2-hydroxyphenyl)methyl]-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 25312770) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-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-[(2-hydroxyphenyl)methyl]-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 CID25312770
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name2-[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-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
SMILESO=C(O)C[C@@H]1CCN(Cc2ccccc2O)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C27H35N3O4/c31-25-6-2-1-4-22(25)17-29-10-8-20(13-27(33)34)21(16-29)9-11-28-14-19-12-23(18-28)24-5-3-7-26(32)30(24)15-19/h1-7,19-21,23,31H,8-18H2,(H,33,34)/t19-,20-,21-,23+/m0/s1
InChIKeyFDOJDEODULYEDE-VVSUKSJXSA-N
XLogP2.98
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,4S)-1-(4-methoxybenzoyl)-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 25312695
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
(1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767388
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
(1R,9S)-11-(4-fluoro-2-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 132386213
11-[(4-Hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857362
(1S,9R)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 872929
(1S,9R)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1353925
11-(2-Hydroxybenzyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 2857413
(1S,9S)-11-[(2-hydroxyphenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7429529
(1R,9R)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7454097
(1R,9R)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50903452

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-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-[(2-hydroxyphenyl)methyl]-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 25312770) is 2-[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-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-[(2-hydroxyphenyl)methyl]-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-[(2-hydroxyphenyl)methyl]-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 O=C(O)C[C@@H]1CCN(Cc2ccccc2O)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of 2-[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-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 FDOJDEODULYEDE-VVSUKSJXSA-N. The full InChI is InChI=1S/C27H35N3O4/c31-25-6-2-1-4-22(25)17-29-10-8-20(13-27(33)34)21(16-29)9-11-28-14-19-12-23(18-28)24-5-3-7-26(32)30(24)15-19/h1-7,19-21,23,31H,8-18H2,(H,33,34)/t19-,20-,21-,23+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-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-[(2-hydroxyphenyl)methyl]-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 465.59 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-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 25312770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).