1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C21H24N4 — CID 18008426

IUPAC1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESc1ccc(-c2cc3c(N4CCCC5CCCCC54)ncnc3[nH]2)cc1
InChIInChI=1S/C21H24N4/c1-2-7-15(8-3-1)18-13-17-20(24-18)22-14-23-21(17)25-12-6-10-16-9-4-5-11-19(16)25/h1-3,7-8,13-14,16,19H,4-6,9-12H2,(H,22,23,24)
InChIKeyXHKRDGMEADPJIH-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.78
Rot. Bonds2

About 1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 18008426) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID18008426
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESc1ccc(-c2cc3c(N4CCCC5CCCCC54)ncnc3[nH]2)cc1
InChIInChI=1S/C21H24N4/c1-2-7-15(8-3-1)18-13-17-20(24-18)22-14-23-21(17)25-12-6-10-16-9-4-5-11-19(16)25/h1-3,7-8,13-14,16,19H,4-6,9-12H2,(H,22,23,24)
InChIKeyXHKRDGMEADPJIH-UHFFFAOYSA-N
XLogP4.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 18008426) is 1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is c1ccc(-c2cc3c(N4CCCC5CCCCC54)ncnc3[nH]2)cc1.
What is the InChIKey of 1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is XHKRDGMEADPJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4/c1-2-7-15(8-3-1)18-13-17-20(24-18)22-14-23-21(17)25-12-6-10-16-9-4-5-11-19(16)25/h1-3,7-8,13-14,16,19H,4-6,9-12H2,(H,22,23,24).
What are the key properties of 1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 332.45 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 18008426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).