3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene

C32H23N3 — CID 58454080

IUPAC3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
SMILESCc1[nH]c2c3ccccc3c3cc(-c4cccc(-c5ccncc5)n4)c4ccccc4c3c2c1C
InChIInChI=1S/C32H23N3/c1-19-20(2)34-32-25-11-6-4-9-23(25)27-18-26(22-8-3-5-10-24(22)31(27)30(19)32)29-13-7-12-28(35-29)21-14-16-33-17-15-21/h3-18,34H,1-2H3
InChIKeyGUQNIQXFYBZRSP-UHFFFAOYSA-N
MW449.56 g/mol
LogP8.37
Rot. Bonds2

About 3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene

3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene (PubChem CID 58454080) has the molecular formula C32H23N3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
PubChem CID58454080
Molecular FormulaC32H23N3
Molecular Weight449.56 g/mol
Exact Mass449.19
IUPAC Name3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
SMILESCc1[nH]c2c3ccccc3c3cc(-c4cccc(-c5ccncc5)n4)c4ccccc4c3c2c1C
InChIInChI=1S/C32H23N3/c1-19-20(2)34-32-25-11-6-4-9-23(25)27-18-26(22-8-3-5-10-24(22)31(27)30(19)32)29-13-7-12-28(35-29)21-14-16-33-17-15-21/h3-18,34H,1-2H3
InChIKeyGUQNIQXFYBZRSP-UHFFFAOYSA-N
XLogP8.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
The IUPAC name of 3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene (CID 58454080) is 3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene is Cc1[nH]c2c3ccccc3c3cc(-c4cccc(-c5ccncc5)n4)c4ccccc4c3c2c1C.
What is the InChIKey of 3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
The InChIKey is GUQNIQXFYBZRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N3/c1-19-20(2)34-32-25-11-6-4-9-23(25)27-18-26(22-8-3-5-10-24(22)31(27)30(19)32)29-13-7-12-28(35-29)21-14-16-33-17-15-21/h3-18,34H,1-2H3.
What are the key properties of 3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene has a molecular weight of 449.56 g/mol, XLogP of 8.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 58454080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).