[(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C17H26N2O — CID 70919833

IUPAC[(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESC[C@H]1C=CC(C(=O)N2CCC[C@@H]2CN2CCCC2)=CC1
InChIInChI=1S/C17H26N2O/c1-14-6-8-15(9-7-14)17(20)19-12-4-5-16(19)13-18-10-2-3-11-18/h6,8-9,14,16H,2-5,7,10-13H2,1H3/t14-,16+/m0/s1
InChIKeyFHYDSGYNWONJPI-GOEBONIOSA-N
MW274.41 g/mol
LogP2.60
Rot. Bonds3

About [(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 70919833) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is [(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID70919833
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name[(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESC[C@H]1C=CC(C(=O)N2CCC[C@@H]2CN2CCCC2)=CC1
InChIInChI=1S/C17H26N2O/c1-14-6-8-15(9-7-14)17(20)19-12-4-5-16(19)13-18-10-2-3-11-18/h6,8-9,14,16H,2-5,7,10-13H2,1H3/t14-,16+/m0/s1
InChIKeyFHYDSGYNWONJPI-GOEBONIOSA-N
XLogP2.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 70919833) is [(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is C[C@H]1C=CC(C(=O)N2CCC[C@@H]2CN2CCCC2)=CC1.
What is the InChIKey of [(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is FHYDSGYNWONJPI-GOEBONIOSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14-6-8-15(9-7-14)17(20)19-12-4-5-16(19)13-18-10-2-3-11-18/h6,8-9,14,16H,2-5,7,10-13H2,1H3/t14-,16+/m0/s1.
What are the key properties of [(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 274.41 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70919833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).