[(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone

C24H25NO — CID 174828470

IUPAC[(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone
SMILESC[C@H]1CCCN1C(=O)c1ccc2ccc3c(c2c1)CCC1=C3C=CCC1
InChIInChI=1S/C24H25NO/c1-16-5-4-14-25(16)24(26)19-9-8-18-11-12-21-20-7-3-2-6-17(20)10-13-22(21)23(18)15-19/h3,7-9,11-12,15-16H,2,4-6,10,13-14H2,1H3/t16-/m0/s1
InChIKeyCTHMPGOOGRCOLH-INIZCTEOSA-N
MW343.47 g/mol
LogP5.51
Rot. Bonds1

About [(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone

[(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone (PubChem CID 174828470) has the molecular formula C24H25NO and a molecular weight of 343.47 g/mol. Its IUPAC name is [(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone
PubChem CID174828470
Molecular FormulaC24H25NO
Molecular Weight343.47 g/mol
Exact Mass343.19
IUPAC Name[(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone
SMILESC[C@H]1CCCN1C(=O)c1ccc2ccc3c(c2c1)CCC1=C3C=CCC1
InChIInChI=1S/C24H25NO/c1-16-5-4-14-25(16)24(26)19-9-8-18-11-12-21-20-7-3-2-6-17(20)10-13-22(21)23(18)15-19/h3,7-9,11-12,15-16H,2,4-6,10,13-14H2,1H3/t16-/m0/s1
InChIKeyCTHMPGOOGRCOLH-INIZCTEOSA-N
XLogP5.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone?
The IUPAC name of [(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone (CID 174828470) is [(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone.
What is the SMILES notation for [(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone?
The canonical SMILES for [(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone is C[C@H]1CCCN1C(=O)c1ccc2ccc3c(c2c1)CCC1=C3C=CCC1.
What is the InChIKey of [(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone?
The InChIKey is CTHMPGOOGRCOLH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25NO/c1-16-5-4-14-25(16)24(26)19-9-8-18-11-12-21-20-7-3-2-6-17(20)10-13-22(21)23(18)15-19/h3,7-9,11-12,15-16H,2,4-6,10,13-14H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone?
[(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone has a molecular weight of 343.47 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone is sourced from PubChem (CID 174828470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).