1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde

C28H29ClN4O — CID 174447621

IUPAC1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde
SMILESCCC1C(C=O)N(Cc2ccc3c(N)ccnc3c2)CCN1Cc1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C28H29ClN4O/c1-2-27-28(18-34)33(17-20-4-8-24-25(30)9-10-31-26(24)14-20)12-11-32(27)16-19-3-5-22-15-23(29)7-6-21(22)13-19/h3-10,13-15,18,27-28H,2,11-12,16-17H2,1H3,(H2,30,31)
InChIKeyWQVBUEAXJOSSNP-UHFFFAOYSA-N
MW473.02 g/mol
LogP5.29
Rot. Bonds6

About 1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde

1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde (PubChem CID 174447621) has the molecular formula C28H29ClN4O and a molecular weight of 473.02 g/mol. Its IUPAC name is 1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde
PubChem CID174447621
Molecular FormulaC28H29ClN4O
Molecular Weight473.02 g/mol
Exact Mass472.20
IUPAC Name1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde
SMILESCCC1C(C=O)N(Cc2ccc3c(N)ccnc3c2)CCN1Cc1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C28H29ClN4O/c1-2-27-28(18-34)33(17-20-4-8-24-25(30)9-10-31-26(24)14-20)12-11-32(27)16-19-3-5-22-15-23(29)7-6-21(22)13-19/h3-10,13-15,18,27-28H,2,11-12,16-17H2,1H3,(H2,30,31)
InChIKeyWQVBUEAXJOSSNP-UHFFFAOYSA-N
XLogP5.29
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
CID 175240594
(3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
CID 174461085
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one
CID 54143172
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde
CID 174452082
(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one
CID 54489009
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazine-2-carbaldehyde
CID 174447547
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-2-one
CID 69025109
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde
CID 174415058
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde
CID 174450223
1-[(1-aminoisoquinolin-6-yl)methyl]piperazine-2-carbaldehyde
CID 174417678
(3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde
CID 174460595
(E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
CID 10412046

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde?
The IUPAC name of 1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde (CID 174447621) is 1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde.
What is the SMILES notation for 1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde?
The canonical SMILES for 1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde is CCC1C(C=O)N(Cc2ccc3c(N)ccnc3c2)CCN1Cc1ccc2cc(Cl)ccc2c1.
What is the InChIKey of 1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde?
The InChIKey is WQVBUEAXJOSSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O/c1-2-27-28(18-34)33(17-20-4-8-24-25(30)9-10-31-26(24)14-20)12-11-32(27)16-19-3-5-22-15-23(29)7-6-21(22)13-19/h3-10,13-15,18,27-28H,2,11-12,16-17H2,1H3,(H2,30,31).
What are the key properties of 1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde?
1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde has a molecular weight of 473.02 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde is sourced from PubChem (CID 174447621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).