[(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone

C28H29ClN8O3 — CID 129029486

IUPAC[(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone
SMILESCOc1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCN(C(=O)c5cn(C6CC6)nn5)[C@H](N)C4)cc3n2)cc1CN
InChIInChI=1S/C28H29ClN8O3/c1-40-25-7-3-16(10-18(25)13-30)22-12-21(29)20-6-2-17(11-23(20)32-22)27(38)35-8-9-36(26(31)15-35)28(39)24-14-37(34-33-24)19-4-5-19/h2-3,6-7,10-12,14,19,26H,4-5,8-9,13,15,30-31H2,1H3/t26-/m0/s1
InChIKeyXPGGDJOGYQBDFH-SANMLTNESA-N
MW561.05 g/mol
LogP2.83
Rot. Bonds6

About [(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone

[(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone (PubChem CID 129029486) has the molecular formula C28H29ClN8O3 and a molecular weight of 561.05 g/mol. Its IUPAC name is [(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone
PubChem CID129029486
Molecular FormulaC28H29ClN8O3
Molecular Weight561.05 g/mol
Exact Mass560.21
IUPAC Name[(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone
SMILESCOc1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCN(C(=O)c5cn(C6CC6)nn5)[C@H](N)C4)cc3n2)cc1CN
InChIInChI=1S/C28H29ClN8O3/c1-40-25-7-3-16(10-18(25)13-30)22-12-21(29)20-6-2-17(11-23(20)32-22)27(38)35-8-9-36(26(31)15-35)28(39)24-14-37(34-33-24)19-4-5-19/h2-3,6-7,10-12,14,19,26H,4-5,8-9,13,15,30-31H2,1H3/t26-/m0/s1
InChIKeyXPGGDJOGYQBDFH-SANMLTNESA-N
XLogP2.83
TPSA145.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.05
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone?
The IUPAC name of [(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone (CID 129029486) is [(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone.
What is the SMILES notation for [(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone?
The canonical SMILES for [(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone is COc1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCN(C(=O)c5cn(C6CC6)nn5)[C@H](N)C4)cc3n2)cc1CN.
What is the InChIKey of [(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone?
The InChIKey is XPGGDJOGYQBDFH-SANMLTNESA-N. The full InChI is InChI=1S/C28H29ClN8O3/c1-40-25-7-3-16(10-18(25)13-30)22-12-21(29)20-6-2-17(11-23(20)32-22)27(38)35-8-9-36(26(31)15-35)28(39)24-14-37(34-33-24)19-4-5-19/h2-3,6-7,10-12,14,19,26H,4-5,8-9,13,15,30-31H2,1H3/t26-/m0/s1.
What are the key properties of [(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone?
[(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone has a molecular weight of 561.05 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-4-(1-cyclopropyltriazole-4-carbonyl)piperazin-1-yl]-[2-[3-(aminomethyl)-4-methoxyphenyl]-4-chloroquinolin-7-yl]methanone is sourced from PubChem (CID 129029486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).