N-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide

C35H43N7O2 — CID 12018534

IUPACN-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide
SMILESCCCCc1nc2c(N)nc3cccnc3c2n1CCCCNC(=O)c1ccc(C(OCCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C35H43N7O2/c1-4-5-15-29-40-31-32(30-28(39-34(31)36)14-11-21-37-30)42(29)22-10-9-20-38-35(43)27-18-16-26(17-19-27)33(44-24-23-41(2)3)25-12-7-6-8-13-25/h6-8,11-14,16-19,21,33H,4-5,9-10,15,20,22-24H2,1-3H3,(H2,36,39)(H,38,43)
InChIKeyWGEBPQSOKKDNEO-UHFFFAOYSA-N
MW593.78 g/mol
LogP5.78
Rot. Bonds15

About N-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide

N-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide (PubChem CID 12018534) has the molecular formula C35H43N7O2 and a molecular weight of 593.78 g/mol. Its IUPAC name is N-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide.

Molecular Properties

Compound NameN-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide
PubChem CID12018534
Molecular FormulaC35H43N7O2
Molecular Weight593.78 g/mol
Exact Mass593.35
IUPAC NameN-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide
SMILESCCCCc1nc2c(N)nc3cccnc3c2n1CCCCNC(=O)c1ccc(C(OCCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C35H43N7O2/c1-4-5-15-29-40-31-32(30-28(39-34(31)36)14-11-21-37-30)42(29)22-10-9-20-38-35(43)27-18-16-26(17-19-27)33(44-24-23-41(2)3)25-12-7-6-8-13-25/h6-8,11-14,16-19,21,33H,4-5,9-10,15,20,22-24H2,1-3H3,(H2,36,39)(H,38,43)
InChIKeyWGEBPQSOKKDNEO-UHFFFAOYSA-N
XLogP5.78
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.78
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide?
The IUPAC name of N-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide (CID 12018534) is N-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide.
What is the SMILES notation for N-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide?
The canonical SMILES for N-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide is CCCCc1nc2c(N)nc3cccnc3c2n1CCCCNC(=O)c1ccc(C(OCCN(C)C)c2ccccc2)cc1.
What is the InChIKey of N-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide?
The InChIKey is WGEBPQSOKKDNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O2/c1-4-5-15-29-40-31-32(30-28(39-34(31)36)14-11-21-37-30)42(29)22-10-9-20-38-35(43)27-18-16-26(17-19-27)33(44-24-23-41(2)3)25-12-7-6-8-13-25/h6-8,11-14,16-19,21,33H,4-5,9-10,15,20,22-24H2,1-3H3,(H2,36,39)(H,38,43).
What are the key properties of N-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide?
N-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide has a molecular weight of 593.78 g/mol, XLogP of 5.78, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide is sourced from PubChem (CID 12018534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).