3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid

C25H28N4O4 — CID 56613030

IUPAC3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESNC1CCC(Nc2ccn3c(=O)c(C(=O)NC(CC(=O)O)c4ccccc4)ccc3c2)CC1
InChIInChI=1S/C25H28N4O4/c26-17-6-8-18(9-7-17)27-19-12-13-29-20(14-19)10-11-21(25(29)33)24(32)28-22(15-23(30)31)16-4-2-1-3-5-16/h1-5,10-14,17-18,22,27H,6-9,15,26H2,(H,28,32)(H,30,31)
InChIKeyXXJICTKGLQZNMA-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.93
Rot. Bonds7

About 3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid

3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 56613030) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID56613030
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESNC1CCC(Nc2ccn3c(=O)c(C(=O)NC(CC(=O)O)c4ccccc4)ccc3c2)CC1
InChIInChI=1S/C25H28N4O4/c26-17-6-8-18(9-7-17)27-19-12-13-29-20(14-19)10-11-21(25(29)33)24(32)28-22(15-23(30)31)16-4-2-1-3-5-16/h1-5,10-14,17-18,22,27H,6-9,15,26H2,(H,28,32)(H,30,31)
InChIKeyXXJICTKGLQZNMA-UHFFFAOYSA-N
XLogP2.93
TPSA125.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid (CID 56613030) is 3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid is NC1CCC(Nc2ccn3c(=O)c(C(=O)NC(CC(=O)O)c4ccccc4)ccc3c2)CC1.
What is the InChIKey of 3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is XXJICTKGLQZNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c26-17-6-8-18(9-7-17)27-19-12-13-29-20(14-19)10-11-21(25(29)33)24(32)28-22(15-23(30)31)16-4-2-1-3-5-16/h1-5,10-14,17-18,22,27H,6-9,15,26H2,(H,28,32)(H,30,31).
What are the key properties of 3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid?
3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 448.52 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 56613030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).