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

C24H35N3O2 — CID 135185162

IUPAC10-methoxy-6-propan-2-yl-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline
SMILESCOc1cc2c3c(c(C(C)C)nc2cc1OCCCN1CCCC1)CCCCN3
InChIInChI=1S/C24H35N3O2/c1-17(2)23-18-9-4-5-10-25-24(18)19-15-21(28-3)22(16-20(19)26-23)29-14-8-13-27-11-6-7-12-27/h15-17,25H,4-14H2,1-3H3
InChIKeyVJSIBZNSDKZPOA-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.98
Rot. Bonds7

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

10-methoxy-6-propan-2-yl-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline (PubChem CID 135185162) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 10-methoxy-6-propan-2-yl-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline.

Molecular Properties

Compound Name10-methoxy-6-propan-2-yl-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline
PubChem CID135185162
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name10-methoxy-6-propan-2-yl-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline
SMILESCOc1cc2c3c(c(C(C)C)nc2cc1OCCCN1CCCC1)CCCCN3
InChIInChI=1S/C24H35N3O2/c1-17(2)23-18-9-4-5-10-25-24(18)19-15-21(28-3)22(16-20(19)26-23)29-14-8-13-27-11-6-7-12-27/h15-17,25H,4-14H2,1-3H3
InChIKeyVJSIBZNSDKZPOA-UHFFFAOYSA-N
XLogP4.98
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-10-methoxy-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline
CID 135155259
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
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
9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine
CID 135155398
2-methoxy-N-methyl-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine
CID 155284199
8-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 135185023
7-methoxy-N-(2-methylpropyl)-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 130345712
N-ethyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 135185248
N-cyclobutyl-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydroacridin-9-amine
CID 175854650
8-methoxy-N-propan-2-yl-7-(3-pyrrolidin-1-ylpropoxy)benzo[b][1,5]naphthyridin-10-amine
CID 130345803
8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinoline
CID 135155449
N-ethyl-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 130345777

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-6-propan-2-yl-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline?
The IUPAC name of 10-methoxy-6-propan-2-yl-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline (CID 135185162) is 10-methoxy-6-propan-2-yl-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline.
What is the SMILES notation for 10-methoxy-6-propan-2-yl-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline?
The canonical SMILES for 10-methoxy-6-propan-2-yl-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline is COc1cc2c3c(c(C(C)C)nc2cc1OCCCN1CCCC1)CCCCN3.
What is the InChIKey of 10-methoxy-6-propan-2-yl-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline?
The InChIKey is VJSIBZNSDKZPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-17(2)23-18-9-4-5-10-25-24(18)19-15-21(28-3)22(16-20(19)26-23)29-14-8-13-27-11-6-7-12-27/h15-17,25H,4-14H2,1-3H3.
What are the key properties of 10-methoxy-6-propan-2-yl-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline?
10-methoxy-6-propan-2-yl-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline has a molecular weight of 397.56 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-6-propan-2-yl-9-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline is sourced from PubChem (CID 135185162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).