2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one

C26H25NO — CID 174891599

IUPAC2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one
SMILESCc1cc(C2CC2)c(N2C=CCC2)c2ccc3c(c12)C(=O)CC1=C3C=CCC1
InChIInChI=1S/C26H25NO/c1-16-14-22(17-8-9-17)26(27-12-4-5-13-27)21-11-10-20-19-7-3-2-6-18(19)15-23(28)25(20)24(16)21/h3-4,7,10-12,14,17H,2,5-6,8-9,13,15H2,1H3
InChIKeyNIXWJRSLLMRGHU-UHFFFAOYSA-N
MW367.49 g/mol
LogP6.44
Rot. Bonds2

About 2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one

2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one (PubChem CID 174891599) has the molecular formula C26H25NO and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one.

Molecular Properties

Compound Name2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one
PubChem CID174891599
Molecular FormulaC26H25NO
Molecular Weight367.49 g/mol
Exact Mass367.19
IUPAC Name2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one
SMILESCc1cc(C2CC2)c(N2C=CCC2)c2ccc3c(c12)C(=O)CC1=C3C=CCC1
InChIInChI=1S/C26H25NO/c1-16-14-22(17-8-9-17)26(27-12-4-5-13-27)21-11-10-20-19-7-3-2-6-18(19)15-23(28)25(20)24(16)21/h3-4,7,10-12,14,17H,2,5-6,8-9,13,15H2,1H3
InChIKeyNIXWJRSLLMRGHU-UHFFFAOYSA-N
XLogP6.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one?
The IUPAC name of 2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one (CID 174891599) is 2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one.
What is the SMILES notation for 2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one?
The canonical SMILES for 2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one is Cc1cc(C2CC2)c(N2C=CCC2)c2ccc3c(c12)C(=O)CC1=C3C=CCC1.
What is the InChIKey of 2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one?
The InChIKey is NIXWJRSLLMRGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO/c1-16-14-22(17-8-9-17)26(27-12-4-5-13-27)21-11-10-20-19-7-3-2-6-18(19)15-23(28)25(20)24(16)21/h3-4,7,10-12,14,17H,2,5-6,8-9,13,15H2,1H3.
What are the key properties of 2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one?
2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one has a molecular weight of 367.49 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(2,3-dihydropyrrol-1-yl)-4-methyl-7,8-dihydro-6H-chrysen-5-one is sourced from PubChem (CID 174891599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).