(1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C40H30N4O4 — CID 99662502

IUPAC(1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(-c3cc(-c4ccc(N5C(=O)[C@@H]6[C@H](C5=O)[C@H]5C=C[C@H]6C5)cc4)nc(-c4ccccc4)n3)cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C40H30N4O4/c45-37-32-24-6-7-25(18-24)33(32)38(46)43(37)28-14-10-21(11-15-28)30-20-31(42-36(41-30)23-4-2-1-3-5-23)22-12-16-29(17-13-22)44-39(47)34-26-8-9-27(19-26)35(34)40(44)48/h1-17,20,24-27,32-35H,18-19H2/t24-,25-,26-,27-,32-,33+,34-,35+/m0/s1
InChIKeyYQFAJACRDLAQJE-NZRFIHGPSA-N
MW630.70 g/mol
LogP6.10
Rot. Bonds5

About (1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 99662502) has the molecular formula C40H30N4O4 and a molecular weight of 630.70 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID99662502
Molecular FormulaC40H30N4O4
Molecular Weight630.70 g/mol
Exact Mass630.23
IUPAC Name(1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(-c3cc(-c4ccc(N5C(=O)[C@@H]6[C@H](C5=O)[C@H]5C=C[C@H]6C5)cc4)nc(-c4ccccc4)n3)cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C40H30N4O4/c45-37-32-24-6-7-25(18-24)33(32)38(46)43(37)28-14-10-21(11-15-28)30-20-31(42-36(41-30)23-4-2-1-3-5-23)22-12-16-29(17-13-22)44-39(47)34-26-8-9-27(19-26)35(34)40(44)48/h1-17,20,24-27,32-35H,18-19H2/t24-,25-,26-,27-,32-,33+,34-,35+/m0/s1
InChIKeyYQFAJACRDLAQJE-NZRFIHGPSA-N
XLogP6.10
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

(1R,2R,6R,7R)-4-[4-[6-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124717783
(1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98157624
(1R,2R,6S,7R)-4-[2-[4-[6-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-phenylquinazolin-2-yl]phenyl]-4-phenylquinazolin-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99686075
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 143915014
2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid
CID 98320459
(4-phenylphenyl) 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 124717694
(4-phenylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2938949
phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3290944
4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 91653720
4-(4-anilinophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 17126477
(1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98119270

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 99662502) is (1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc(-c3cc(-c4ccc(N5C(=O)[C@@H]6[C@H](C5=O)[C@H]5C=C[C@H]6C5)cc4)nc(-c4ccccc4)n3)cc1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YQFAJACRDLAQJE-NZRFIHGPSA-N. The full InChI is InChI=1S/C40H30N4O4/c45-37-32-24-6-7-25(18-24)33(32)38(46)43(37)28-14-10-21(11-15-28)30-20-31(42-36(41-30)23-4-2-1-3-5-23)22-12-16-29(17-13-22)44-39(47)34-26-8-9-27(19-26)35(34)40(44)48/h1-17,20,24-27,32-35H,18-19H2/t24-,25-,26-,27-,32-,33+,34-,35+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 630.70 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 99662502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).