[4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate

C32H38N4O4 — CID 143294566

IUPAC[4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate
SMILESCC=C(C[C@@H](C=O)Cc1cc(C)c(OC=O)c(C)c1)N1CCC(N(C=O)c2cnc3ccccc3c2NC)CC1
InChIInChI=1S/C32H38N4O4/c1-5-26(17-25(19-37)16-24-14-22(2)32(40-21-39)23(3)15-24)35-12-10-27(11-13-35)36(20-38)30-18-34-29-9-7-6-8-28(29)31(30)33-4/h5-9,14-15,18-21,25,27H,10-13,16-17H2,1-4H3,(H,33,34)/t25-/m0/s1
InChIKeyLDTMFULEXMIQON-VWLOTQADSA-N
MW542.68 g/mol
LogP5.21
Rot. Bonds12

About [4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate

[4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate (PubChem CID 143294566) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is [4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate.

Molecular Properties

Compound Name[4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate
PubChem CID143294566
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Name[4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate
SMILESCC=C(C[C@@H](C=O)Cc1cc(C)c(OC=O)c(C)c1)N1CCC(N(C=O)c2cnc3ccccc3c2NC)CC1
InChIInChI=1S/C32H38N4O4/c1-5-26(17-25(19-37)16-24-14-22(2)32(40-21-39)23(3)15-24)35-12-10-27(11-13-35)36(20-38)30-18-34-29-9-7-6-8-28(29)31(30)33-4/h5-9,14-15,18-21,25,27H,10-13,16-17H2,1-4H3,(H,33,34)/t25-/m0/s1
InChIKeyLDTMFULEXMIQON-VWLOTQADSA-N
XLogP5.21
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate?
The IUPAC name of [4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate (CID 143294566) is [4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate.
What is the SMILES notation for [4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate?
The canonical SMILES for [4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate is CC=C(C[C@@H](C=O)Cc1cc(C)c(OC=O)c(C)c1)N1CCC(N(C=O)c2cnc3ccccc3c2NC)CC1.
What is the InChIKey of [4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate?
The InChIKey is LDTMFULEXMIQON-VWLOTQADSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-5-26(17-25(19-37)16-24-14-22(2)32(40-21-39)23(3)15-24)35-12-10-27(11-13-35)36(20-38)30-18-34-29-9-7-6-8-28(29)31(30)33-4/h5-9,14-15,18-21,25,27H,10-13,16-17H2,1-4H3,(H,33,34)/t25-/m0/s1.
What are the key properties of [4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate?
[4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate has a molecular weight of 542.68 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-formyl-4-[4-[formyl-[4-(methylamino)quinolin-3-yl]amino]piperidin-1-yl]hex-4-enyl]-2,6-dimethylphenyl] formate is sourced from PubChem (CID 143294566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).