5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

C28H25N5O — CID 67412619

IUPAC5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESCc1cnccc1CNc1ccc2ccc3ncc(NCc4ccncc4C)cc3c(=O)c2c1
InChIInChI=1S/C28H25N5O/c1-18-13-29-9-7-21(18)15-31-23-5-3-20-4-6-27-26(28(34)25(20)11-23)12-24(17-33-27)32-16-22-8-10-30-14-19(22)2/h3-14,17,31-32H,15-16H2,1-2H3
InChIKeyRYQDNMLGGZTCAH-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.38
Rot. Bonds6

About 5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (PubChem CID 67412619) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is 5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.

Molecular Properties

Compound Name5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
PubChem CID67412619
Molecular FormulaC28H25N5O
Molecular Weight447.54 g/mol
Exact Mass447.21
IUPAC Name5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESCc1cnccc1CNc1ccc2ccc3ncc(NCc4ccncc4C)cc3c(=O)c2c1
InChIInChI=1S/C28H25N5O/c1-18-13-29-9-7-21(18)15-31-23-5-3-20-4-6-27-26(28(34)25(20)11-23)12-24(17-33-27)32-16-22-8-10-30-14-19(22)2/h3-14,17,31-32H,15-16H2,1-2H3
InChIKeyRYQDNMLGGZTCAH-UHFFFAOYSA-N
XLogP5.38
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The IUPAC name of 5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (CID 67412619) is 5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.
What is the SMILES notation for 5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The canonical SMILES for 5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is Cc1cnccc1CNc1ccc2ccc3ncc(NCc4ccncc4C)cc3c(=O)c2c1.
What is the InChIKey of 5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The InChIKey is RYQDNMLGGZTCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O/c1-18-13-29-9-7-21(18)15-31-23-5-3-20-4-6-27-26(28(34)25(20)11-23)12-24(17-33-27)32-16-22-8-10-30-14-19(22)2/h3-14,17,31-32H,15-16H2,1-2H3.
What are the key properties of 5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one has a molecular weight of 447.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14-bis[(3-methyl-4-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is sourced from PubChem (CID 67412619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).