4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine

C25H35N5O — CID 142562747

IUPAC4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine
SMILESCCCCN(CCC)C1CCN(Nc2cc3cc(-c4cnc(C)o4)ccc3cn2)CC1
InChIInChI=1S/C25H35N5O/c1-4-6-12-29(11-5-2)23-9-13-30(14-10-23)28-25-16-22-15-20(7-8-21(22)17-27-25)24-18-26-19(3)31-24/h7-8,15-18,23H,4-6,9-14H2,1-3H3,(H,27,28)
InChIKeyDZDBMHGMPOZIPT-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.50
Rot. Bonds9

About 4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine

4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine (PubChem CID 142562747) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine.

Molecular Properties

Compound Name4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine
PubChem CID142562747
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine
SMILESCCCCN(CCC)C1CCN(Nc2cc3cc(-c4cnc(C)o4)ccc3cn2)CC1
InChIInChI=1S/C25H35N5O/c1-4-6-12-29(11-5-2)23-9-13-30(14-10-23)28-25-16-22-15-20(7-8-21(22)17-27-25)24-18-26-19(3)31-24/h7-8,15-18,23H,4-6,9-14H2,1-3H3,(H,27,28)
InChIKeyDZDBMHGMPOZIPT-UHFFFAOYSA-N
XLogP5.50
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine?
The IUPAC name of 4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine (CID 142562747) is 4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine.
What is the SMILES notation for 4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine?
The canonical SMILES for 4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine is CCCCN(CCC)C1CCN(Nc2cc3cc(-c4cnc(C)o4)ccc3cn2)CC1.
What is the InChIKey of 4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine?
The InChIKey is DZDBMHGMPOZIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c1-4-6-12-29(11-5-2)23-9-13-30(14-10-23)28-25-16-22-15-20(7-8-21(22)17-27-25)24-18-26-19(3)31-24/h7-8,15-18,23H,4-6,9-14H2,1-3H3,(H,27,28).
What are the key properties of 4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine?
4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine has a molecular weight of 421.59 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine is sourced from PubChem (CID 142562747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).