8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one

C25H25N5O — CID 44513333

IUPAC8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one
SMILESO=C1N(c2ccccc2)c2nc(-c3ccccc3)nc(N3CCCC3)c2C2CCCN12
InChIInChI=1S/C25H25N5O/c31-25-29-17-9-14-20(29)21-23(28-15-7-8-16-28)26-22(18-10-3-1-4-11-18)27-24(21)30(25)19-12-5-2-6-13-19/h1-6,10-13,20H,7-9,14-17H2
InChIKeyHKSOQEHRTYHNDC-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.15
Rot. Bonds3

About 8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one

8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one (PubChem CID 44513333) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one.

Molecular Properties

Compound Name8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one
PubChem CID44513333
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one
SMILESO=C1N(c2ccccc2)c2nc(-c3ccccc3)nc(N3CCCC3)c2C2CCCN12
InChIInChI=1S/C25H25N5O/c31-25-29-17-9-14-20(29)21-23(28-15-7-8-16-28)26-22(18-10-3-1-4-11-18)27-24(21)30(25)19-12-5-2-6-13-19/h1-6,10-13,20H,7-9,14-17H2
InChIKeyHKSOQEHRTYHNDC-UHFFFAOYSA-N
XLogP5.15
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one with MolForge

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Related Compounds

11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione
CID 122180796
(2S)-1-(2-phenylquinazolin-4-yl)pyrrolidine-2-carboxamide
CID 40810173
2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944954
8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione
CID 122180794
2-phenyl-4-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]pyrimidine
CID 95298088
(7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124889829
(10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one
CID 125474081
(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 93242728
2-phenyl-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669942
2-phenyl-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidine
CID 3793347
1-(5-phenyl-2H-triazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-2-carboxamide
CID 72510858
2-pyridin-4-yl-4-pyrrolidin-1-ylquinazoline
CID 659763

Frequently Asked Questions

What is the IUPAC name of 8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one?
The IUPAC name of 8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one (CID 44513333) is 8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one.
What is the SMILES notation for 8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one?
The canonical SMILES for 8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one is O=C1N(c2ccccc2)c2nc(-c3ccccc3)nc(N3CCCC3)c2C2CCCN12.
What is the InChIKey of 8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one?
The InChIKey is HKSOQEHRTYHNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c31-25-29-17-9-14-20(29)21-23(28-15-7-8-16-28)26-22(18-10-3-1-4-11-18)27-24(21)30(25)19-12-5-2-6-13-19/h1-6,10-13,20H,7-9,14-17H2.
What are the key properties of 8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one?
8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one has a molecular weight of 411.51 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one is sourced from PubChem (CID 44513333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).