propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate

C25H28ClN5O4 — CID 145292676

IUPACpropyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(O)c(CN)c4)nc3c2)C[C@H]1N
InChIInChI=1S/C25H28ClN5O4/c1-2-9-35-25(34)31-8-7-30(14-23(31)28)24(33)16-3-5-18-19(26)12-20(29-21(18)11-16)15-4-6-22(32)17(10-15)13-27/h3-6,10-12,23,32H,2,7-9,13-14,27-28H2,1H3/t23-/m0/s1
InChIKeyMDZPWTRVKPSVLU-QHCPKHFHSA-N
MW497.98 g/mol
LogP3.31
Rot. Bonds5

About propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate

propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 145292676) has the molecular formula C25H28ClN5O4 and a molecular weight of 497.98 g/mol. Its IUPAC name is propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID145292676
Molecular FormulaC25H28ClN5O4
Molecular Weight497.98 g/mol
Exact Mass497.18
IUPAC Namepropyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(O)c(CN)c4)nc3c2)C[C@H]1N
InChIInChI=1S/C25H28ClN5O4/c1-2-9-35-25(34)31-8-7-30(14-23(31)28)24(33)16-3-5-18-19(26)12-20(29-21(18)11-16)15-4-6-22(32)17(10-15)13-27/h3-6,10-12,23,32H,2,7-9,13-14,27-28H2,1H3/t23-/m0/s1
InChIKeyMDZPWTRVKPSVLU-QHCPKHFHSA-N
XLogP3.31
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate (CID 145292676) is propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(O)c(CN)c4)nc3c2)C[C@H]1N.
What is the InChIKey of propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is MDZPWTRVKPSVLU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28ClN5O4/c1-2-9-35-25(34)31-8-7-30(14-23(31)28)24(33)16-3-5-18-19(26)12-20(29-21(18)11-16)15-4-6-22(32)17(10-15)13-27/h3-6,10-12,23,32H,2,7-9,13-14,27-28H2,1H3/t23-/m0/s1.
What are the key properties of propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 497.98 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 145292676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).