1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea

C22H33N7O — CID 54378483

IUPAC1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea
SMILESCCCCNC(=O)NCCCCn1cnc2c(C(C)CCN)nc3cccnc3c21
InChIInChI=1S/C22H33N7O/c1-3-4-11-25-22(30)26-12-5-6-14-29-15-27-20-18(16(2)9-10-23)28-17-8-7-13-24-19(17)21(20)29/h7-8,13,15-16H,3-6,9-12,14,23H2,1-2H3,(H2,25,26,30)
InChIKeyUYGGCRGHNDZPKX-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.31
Rot. Bonds11

About 1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea

1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea (PubChem CID 54378483) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea.

Molecular Properties

Compound Name1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea
PubChem CID54378483
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC Name1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea
SMILESCCCCNC(=O)NCCCCn1cnc2c(C(C)CCN)nc3cccnc3c21
InChIInChI=1S/C22H33N7O/c1-3-4-11-25-22(30)26-12-5-6-14-29-15-27-20-18(16(2)9-10-23)28-17-8-7-13-24-19(17)21(20)29/h7-8,13,15-16H,3-6,9-12,14,23H2,1-2H3,(H2,25,26,30)
InChIKeyUYGGCRGHNDZPKX-UHFFFAOYSA-N
XLogP3.31
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea?
The IUPAC name of 1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea (CID 54378483) is 1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea.
What is the SMILES notation for 1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea?
The canonical SMILES for 1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea is CCCCNC(=O)NCCCCn1cnc2c(C(C)CCN)nc3cccnc3c21.
What is the InChIKey of 1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea?
The InChIKey is UYGGCRGHNDZPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O/c1-3-4-11-25-22(30)26-12-5-6-14-29-15-27-20-18(16(2)9-10-23)28-17-8-7-13-24-19(17)21(20)29/h7-8,13,15-16H,3-6,9-12,14,23H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea?
1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea has a molecular weight of 411.55 g/mol, XLogP of 3.31, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea is sourced from PubChem (CID 54378483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).