propyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate

C26H31N5O3 — CID 163434059

IUPACpropyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(C)c(N)c(-c4cccc(CN)c4)nc3c2)CC1
InChIInChI=1S/C26H31N5O3/c1-3-13-34-26(33)31-11-9-30(10-12-31)25(32)20-7-8-21-17(2)23(28)24(29-22(21)15-20)19-6-4-5-18(14-19)16-27/h4-8,14-15H,3,9-13,16,27-28H2,1-2H3
InChIKeyASYGOBMUHDMPLP-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.56
Rot. Bonds5

About propyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate

propyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 163434059) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is propyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID163434059
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Namepropyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(C)c(N)c(-c4cccc(CN)c4)nc3c2)CC1
InChIInChI=1S/C26H31N5O3/c1-3-13-34-26(33)31-11-9-30(10-12-31)25(32)20-7-8-21-17(2)23(28)24(29-22(21)15-20)19-6-4-5-18(14-19)16-27/h4-8,14-15H,3,9-13,16,27-28H2,1-2H3
InChIKeyASYGOBMUHDMPLP-UHFFFAOYSA-N
XLogP3.56
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of propyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate (CID 163434059) is propyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for propyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for propyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(C)c(N)c(-c4cccc(CN)c4)nc3c2)CC1.
What is the InChIKey of propyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is ASYGOBMUHDMPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-3-13-34-26(33)31-11-9-30(10-12-31)25(32)20-7-8-21-17(2)23(28)24(29-22(21)15-20)19-6-4-5-18(14-19)16-27/h4-8,14-15H,3,9-13,16,27-28H2,1-2H3.
What are the key properties of propyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate?
propyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-amino-2-[3-(aminomethyl)phenyl]-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 163434059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).