9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine

C22H31N3O2 — CID 135155398

IUPAC9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine
SMILESCOc1cc2c3c(c(C)nc2cc1OCCCN1CCCC1)CCC(C)N3
InChIInChI=1S/C22H31N3O2/c1-15-7-8-17-16(2)24-19-14-21(20(26-3)13-18(19)22(17)23-15)27-12-6-11-25-9-4-5-10-25/h13-15,23H,4-12H2,1-3H3
InChIKeyFOOFFPYFTPDVED-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.16
Rot. Bonds6

About 9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine

9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine (PubChem CID 135155398) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine.

Molecular Properties

Compound Name9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine
PubChem CID135155398
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine
SMILESCOc1cc2c3c(c(C)nc2cc1OCCCN1CCCC1)CCC(C)N3
InChIInChI=1S/C22H31N3O2/c1-15-7-8-17-16(2)24-19-14-21(20(26-3)13-18(19)22(17)23-15)27-12-6-11-25-9-4-5-10-25/h13-15,23H,4-12H2,1-3H3
InChIKeyFOOFFPYFTPDVED-UHFFFAOYSA-N
XLogP4.16
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine?
The IUPAC name of 9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine (CID 135155398) is 9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine.
What is the SMILES notation for 9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine?
The canonical SMILES for 9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine is COc1cc2c3c(c(C)nc2cc1OCCCN1CCCC1)CCC(C)N3.
What is the InChIKey of 9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine?
The InChIKey is FOOFFPYFTPDVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-15-7-8-17-16(2)24-19-14-21(20(26-3)13-18(19)22(17)23-15)27-12-6-11-25-9-4-5-10-25/h13-15,23H,4-12H2,1-3H3.
What are the key properties of 9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine?
9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine has a molecular weight of 369.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-2,5-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine is sourced from PubChem (CID 135155398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).