6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline

C21H28ClN3O2 — CID 135155259

IUPAC6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline
SMILESCOc1cc2c3c(c(Cl)nc2cc1OCCCN1CCCC1)CCCCN3
InChIInChI=1S/C21H28ClN3O2/c1-26-18-13-16-17(24-21(22)15-7-2-3-8-23-20(15)16)14-19(18)27-12-6-11-25-9-4-5-10-25/h13-14,23H,2-12H2,1H3
InChIKeyCOQDSPYNXSZJGZ-UHFFFAOYSA-N
MW389.93 g/mol
LogP4.51
Rot. Bonds6

About 6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline

6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline (PubChem CID 135155259) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline.

Molecular Properties

Compound Name6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline
PubChem CID135155259
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline
SMILESCOc1cc2c3c(c(Cl)nc2cc1OCCCN1CCCC1)CCCCN3
InChIInChI=1S/C21H28ClN3O2/c1-26-18-13-16-17(24-21(22)15-7-2-3-8-23-20(15)16)14-19(18)27-12-6-11-25-9-4-5-10-25/h13-14,23H,2-12H2,1H3
InChIKeyCOQDSPYNXSZJGZ-UHFFFAOYSA-N
XLogP4.51
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

10-methoxy-6-propan-2-yl-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline
CID 135185162
6-cyclopropyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid
CID 135185045
5-chloro-9-methoxy-3-methyl-8-(3-pyrrolidin-1-ylpropoxy)-2,4-dihydro-1H-benzo[c][2,7]naphthyridine
CID 135155512
6-cyclopentyl-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline;2,2,2-trifluoroacetic acid
CID 135185132
4-chloro-8-methoxy-7-(3-piperidin-1-ylpropoxy)-2,3-dihydrocyclopenta[c]quinolin-1-one
CID 140883782
5-chloro-9-methoxy-8-(3-pyrrolidin-1-ylpropoxy)-2,4-dihydro-1H-pyrano[3,4-c]quinoline
CID 135155249
4-chloro-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-3H-furo[3,4-c]quinolin-1-one
CID 140883775
9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine
CID 135155398
9-chloro-2-methoxy-7-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridine
CID 130345739
2-methoxy-N-methyl-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine
CID 155284199
6-chloro-2-methoxy-8-phenylmethoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine
CID 135155541
N-ethyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 135185248

Frequently Asked Questions

What is the IUPAC name of 6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline?
The IUPAC name of 6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline (CID 135155259) is 6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline.
What is the SMILES notation for 6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline?
The canonical SMILES for 6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline is COc1cc2c3c(c(Cl)nc2cc1OCCCN1CCCC1)CCCCN3.
What is the InChIKey of 6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline?
The InChIKey is COQDSPYNXSZJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-26-18-13-16-17(24-21(22)15-7-2-3-8-23-20(15)16)14-19(18)27-12-6-11-25-9-4-5-10-25/h13-14,23H,2-12H2,1H3.
What are the key properties of 6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline?
6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline has a molecular weight of 389.93 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline is sourced from PubChem (CID 135155259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).