tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline

About tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline

tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline (PubChem CID 158337733) has the molecular formula C38H55N5O4 and a molecular weight of 645.89 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name	tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
PubChem CID	158337733
Molecular Formula	C38H55N5O4
Molecular Weight	645.89 g/mol
Exact Mass	645.43
IUPAC Name	tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
SMILES	CC(C)(C)OC(=O)N1CC[C@@H](OCCCCc2ccc3cccnc3n2)C1.c1cc2c(nc1CCCCO[C@@H]1CCNC1)CCCC2
InChI	InChI=1S/C21H29N3O3.C17H26N2O/c1-21(2,3)27-20(25)24-13-11-18(15-24)26-14-5-4-8-17-10-9-16-7-6-12-22-19(16)23-17;1-2-7-17-14(5-1)8-9-15(19-17)6-3-4-12-20-16-10-11-18-13-16/h6-7,9-10,12,18H,4-5,8,11,13-15H2,1-3H3;8-9,16,18H,1-7,10-13H2/t18-;16-/m11/s1
InChIKey	GQUCDECYRVHBIT-XRXIBTDESA-N
XLogP	6.64
TPSA	98.70 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.89
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?

The IUPAC name of tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline (CID 158337733) is tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline.

What is the SMILES notation for tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?

The canonical SMILES for tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline is CC(C)(C)OC(=O)N1CC[C@@H](OCCCCc2ccc3cccnc3n2)C1.c1cc2c(nc1CCCCO[C@@H]1CCNC1)CCCC2.

What is the InChIKey of tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?

The InChIKey is GQUCDECYRVHBIT-XRXIBTDESA-N. The full InChI is InChI=1S/C21H29N3O3.C17H26N2O/c1-21(2,3)27-20(25)24-13-11-18(15-24)26-14-5-4-8-17-10-9-16-7-6-12-22-19(16)23-17;1-2-7-17-14(5-1)8-9-15(19-17)6-3-4-12-20-16-10-11-18-13-16/h6-7,9-10,12,18H,4-5,8,11,13-15H2,1-3H3;8-9,16,18H,1-7,10-13H2/t18-;16-/m11/s1.

What are the key properties of tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?

tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline has a molecular weight of 645.89 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 158337733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).