2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine

C22H31N3 — CID 135170148

IUPAC2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine
SMILESCc1cc2nc(C)c3c(c2cc1CCCN1CCCC1)NC(C)CC3
InChIInChI=1S/C22H31N3/c1-15-13-21-20(14-18(15)7-6-12-25-10-4-5-11-25)22-19(17(3)24-21)9-8-16(2)23-22/h13-14,16,23H,4-12H2,1-3H3
InChIKeyRVLKTZLCUOZCNZ-UHFFFAOYSA-N
MW337.51 g/mol
LogP4.63
Rot. Bonds4

About 2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine

2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine (PubChem CID 135170148) has the molecular formula C22H31N3 and a molecular weight of 337.51 g/mol. Its IUPAC name is 2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine.

Molecular Properties

Compound Name2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine
PubChem CID135170148
Molecular FormulaC22H31N3
Molecular Weight337.51 g/mol
Exact Mass337.25
IUPAC Name2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine
SMILESCc1cc2nc(C)c3c(c2cc1CCCN1CCCC1)NC(C)CC3
InChIInChI=1S/C22H31N3/c1-15-13-21-20(14-18(15)7-6-12-25-10-4-5-11-25)22-19(17(3)24-21)9-8-16(2)23-22/h13-14,16,23H,4-12H2,1-3H3
InChIKeyRVLKTZLCUOZCNZ-UHFFFAOYSA-N
XLogP4.63
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine?
The IUPAC name of 2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine (CID 135170148) is 2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine.
What is the SMILES notation for 2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine?
The canonical SMILES for 2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine is Cc1cc2nc(C)c3c(c2cc1CCCN1CCCC1)NC(C)CC3.
What is the InChIKey of 2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine?
The InChIKey is RVLKTZLCUOZCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3/c1-15-13-21-20(14-18(15)7-6-12-25-10-4-5-11-25)22-19(17(3)24-21)9-8-16(2)23-22/h13-14,16,23H,4-12H2,1-3H3.
What are the key properties of 2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine?
2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine has a molecular weight of 337.51 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8-trimethyl-9-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine is sourced from PubChem (CID 135170148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).