[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone

C20H26Cl2N2O — CID 54244034

IUPAC[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIInChI=1S/C20H26Cl2N2O/c21-16-9-8-15(13-17(16)22)20(25)24-12-4-6-14-5-3-7-18(19(14)24)23-10-1-2-11-23/h8-9,13-14,18-19H,1-7,10-12H2/t14-,18+,19+/m1/s1
InChIKeyQRZCQQOJNIIGOU-CCKFTAQKSA-N
MW381.35 g/mol
LogP4.86
Rot. Bonds2

About [(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone

[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 54244034) has the molecular formula C20H26Cl2N2O and a molecular weight of 381.35 g/mol. Its IUPAC name is [(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone
PubChem CID54244034
Molecular FormulaC20H26Cl2N2O
Molecular Weight381.35 g/mol
Exact Mass380.14
IUPAC Name[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIInChI=1S/C20H26Cl2N2O/c21-16-9-8-15(13-17(16)22)20(25)24-12-4-6-14-5-3-7-18(19(14)24)23-10-1-2-11-23/h8-9,13-14,18-19H,1-7,10-12H2/t14-,18+,19+/m1/s1
InChIKeyQRZCQQOJNIIGOU-CCKFTAQKSA-N
XLogP4.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone (CID 54244034) is [(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@H]2CCC[C@H](N3CCCC3)[C@H]21.
What is the InChIKey of [(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is QRZCQQOJNIIGOU-CCKFTAQKSA-N. The full InChI is InChI=1S/C20H26Cl2N2O/c21-16-9-8-15(13-17(16)22)20(25)24-12-4-6-14-5-3-7-18(19(14)24)23-10-1-2-11-23/h8-9,13-14,18-19H,1-7,10-12H2/t14-,18+,19+/m1/s1.
What are the key properties of [(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone?
[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 381.35 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 54244034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).