N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide

C32H37FN2O3 — CID 91011919

IUPACN-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
SMILESCCCCNC(=O)C[C@H]1C[C@@H](C=Cc2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)OC(C)(C)O1
InChIInChI=1S/C32H37FN2O3/c1-4-5-18-34-29(36)20-25-19-24(37-32(2,3)38-25)16-17-27-30(21-12-14-23(33)15-13-21)26-8-6-7-9-28(26)35-31(27)22-10-11-22/h6-9,12-17,22,24-25H,4-5,10-11,18-20H2,1-3H3,(H,34,36)/t24-,25-/m1/s1
InChIKeyWUZXUHQYLBIRDH-JWQCQUIFSA-N
MW516.66 g/mol
LogP7.15
Rot. Bonds9

About N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide

N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide (PubChem CID 91011919) has the molecular formula C32H37FN2O3 and a molecular weight of 516.66 g/mol. Its IUPAC name is N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
PubChem CID91011919
Molecular FormulaC32H37FN2O3
Molecular Weight516.66 g/mol
Exact Mass516.28
IUPAC NameN-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
SMILESCCCCNC(=O)C[C@H]1C[C@@H](C=Cc2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)OC(C)(C)O1
InChIInChI=1S/C32H37FN2O3/c1-4-5-18-34-29(36)20-25-19-24(37-32(2,3)38-25)16-17-27-30(21-12-14-23(33)15-13-21)26-8-6-7-9-28(26)35-31(27)22-10-11-22/h6-9,12-17,22,24-25H,4-5,10-11,18-20H2,1-3H3,(H,34,36)/t24-,25-/m1/s1
InChIKeyWUZXUHQYLBIRDH-JWQCQUIFSA-N
XLogP7.15
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide?
The IUPAC name of N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide (CID 91011919) is N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide?
The canonical SMILES for N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide is CCCCNC(=O)C[C@H]1C[C@@H](C=Cc2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)OC(C)(C)O1.
What is the InChIKey of N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide?
The InChIKey is WUZXUHQYLBIRDH-JWQCQUIFSA-N. The full InChI is InChI=1S/C32H37FN2O3/c1-4-5-18-34-29(36)20-25-19-24(37-32(2,3)38-25)16-17-27-30(21-12-14-23(33)15-13-21)26-8-6-7-9-28(26)35-31(27)22-10-11-22/h6-9,12-17,22,24-25H,4-5,10-11,18-20H2,1-3H3,(H,34,36)/t24-,25-/m1/s1.
What are the key properties of N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide?
N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide has a molecular weight of 516.66 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide is sourced from PubChem (CID 91011919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).