(2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C31H30N4O2 — CID 71104264

IUPAC(2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C31H30N4O2/c36-28-20-34(23-15-16-33(19-23)18-21-9-3-1-4-10-21)31(37)27-17-25-24-13-7-8-14-26(24)32-29(25)30(35(27)28)22-11-5-2-6-12-22/h1-14,23,27,30,32H,15-20H2/t23-,27-,30-/m1/s1
InChIKeyNYBBMYBIIPLJHO-CMSWSFRRSA-N
MW490.61 g/mol
LogP4.13
Rot. Bonds4

About (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 71104264) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID71104264
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC Name(2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C31H30N4O2/c36-28-20-34(23-15-16-33(19-23)18-21-9-3-1-4-10-21)31(37)27-17-25-24-13-7-8-14-26(24)32-29(25)30(35(27)28)22-11-5-2-6-12-22/h1-14,23,27,30,32H,15-20H2/t23-,27-,30-/m1/s1
InChIKeyNYBBMYBIIPLJHO-CMSWSFRRSA-N
XLogP4.13
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2S,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 170987822
(2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 171663396
(2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 169491186
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24957534
(2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 56955195
(8S)-6-(1-benzylpiperidin-4-yl)-2-[3-[hydroxy(oxido)amino]phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 163171523
6-(1-benzylpiperidin-4-yl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3550832
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 69187406
(8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 155901944
(2R,8R)-6-[(3S)-1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24951556
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 69165911
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 71104265

Frequently Asked Questions

What is the IUPAC name of (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 71104264) is (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is NYBBMYBIIPLJHO-CMSWSFRRSA-N. The full InChI is InChI=1S/C31H30N4O2/c36-28-20-34(23-15-16-33(19-23)18-21-9-3-1-4-10-21)31(37)27-17-25-24-13-7-8-14-26(24)32-29(25)30(35(27)28)22-11-5-2-6-12-22/h1-14,23,27,30,32H,15-20H2/t23-,27-,30-/m1/s1.
What are the key properties of (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 490.61 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 71104264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).