N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C30H32N6O4 — CID 52949075

IUPACN-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc(OC)c1OC
InChIInChI=1S/C30H32N6O4/c1-20-16-27(35-12-14-36(15-13-35)30-31-10-5-11-32-30)34-24-8-7-22(19-23(20)24)33-28(37)9-6-21-17-25(38-2)29(40-4)26(18-21)39-3/h5-11,16-19H,12-15H2,1-4H3,(H,33,37)
InChIKeyQXINWZHVKOIOJP-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.34
Rot. Bonds8

About N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 52949075) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID52949075
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC NameN-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc(OC)c1OC
InChIInChI=1S/C30H32N6O4/c1-20-16-27(35-12-14-36(15-13-35)30-31-10-5-11-32-30)34-24-8-7-22(19-23(20)24)33-28(37)9-6-21-17-25(38-2)29(40-4)26(18-21)39-3/h5-11,16-19H,12-15H2,1-4H3,(H,33,37)
InChIKeyQXINWZHVKOIOJP-UHFFFAOYSA-N
XLogP4.34
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 52949075) is N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc(OC)c1OC.
What is the InChIKey of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is QXINWZHVKOIOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-20-16-27(35-12-14-36(15-13-35)30-31-10-5-11-32-30)34-24-8-7-22(19-23(20)24)33-28(37)9-6-21-17-25(38-2)29(40-4)26(18-21)39-3/h5-11,16-19H,12-15H2,1-4H3,(H,33,37).
What are the key properties of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 540.62 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 52949075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).