N-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine

C21H28ClN3O — CID 171346832

IUPACN-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(NCc2cc3cccc(Cl)c3nc2N2CCCC2)CCO1
InChIInChI=1S/C21H28ClN3O/c1-21(2)13-17(8-11-26-21)23-14-16-12-15-6-5-7-18(22)19(15)24-20(16)25-9-3-4-10-25/h5-7,12,17,23H,3-4,8-11,13-14H2,1-2H3
InChIKeyMFMSOYQXUYDKGG-UHFFFAOYSA-N
MW373.93 g/mol
LogP4.54
Rot. Bonds4

About N-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine

N-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine (PubChem CID 171346832) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 g/mol. Its IUPAC name is N-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound NameN-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine
PubChem CID171346832
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC NameN-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(NCc2cc3cccc(Cl)c3nc2N2CCCC2)CCO1
InChIInChI=1S/C21H28ClN3O/c1-21(2)13-17(8-11-26-21)23-14-16-12-15-6-5-7-18(22)19(15)24-20(16)25-9-3-4-10-25/h5-7,12,17,23H,3-4,8-11,13-14H2,1-2H3
InChIKeyMFMSOYQXUYDKGG-UHFFFAOYSA-N
XLogP4.54
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine?
The IUPAC name of N-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine (CID 171346832) is N-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine.
What is the SMILES notation for N-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine?
The canonical SMILES for N-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine is CC1(C)CC(NCc2cc3cccc(Cl)c3nc2N2CCCC2)CCO1.
What is the InChIKey of N-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine?
The InChIKey is MFMSOYQXUYDKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O/c1-21(2)13-17(8-11-26-21)23-14-16-12-15-6-5-7-18(22)19(15)24-20(16)25-9-3-4-10-25/h5-7,12,17,23H,3-4,8-11,13-14H2,1-2H3.
What are the key properties of N-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine?
N-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine has a molecular weight of 373.93 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 171346832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).