N-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide

C37H39FN4O2 — CID 118797904

IUPACN-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide
SMILESCC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#CCC3(NC(=O)c4ccc(F)cc4)CC3)ccc2nc1N
InChIInChI=1S/C37H39FN4O2/c1-36(2,3)21-22-40-33(43)17-13-28-24-29-23-27(12-16-32(29)41-34(28)39)31-9-5-4-7-25(31)8-6-18-37(19-20-37)42-35(44)26-10-14-30(38)15-11-26/h4-5,7,9-12,14-16,23-24H,13,17-22H2,1-3H3,(H2,39,41)(H,40,43)(H,42,44)
InChIKeyQLQWEADMFLXRFH-UHFFFAOYSA-N
MW590.74 g/mol
LogP6.81
Rot. Bonds9

About N-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide

N-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide (PubChem CID 118797904) has the molecular formula C37H39FN4O2 and a molecular weight of 590.74 g/mol. Its IUPAC name is N-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide
PubChem CID118797904
Molecular FormulaC37H39FN4O2
Molecular Weight590.74 g/mol
Exact Mass590.31
IUPAC NameN-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide
SMILESCC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#CCC3(NC(=O)c4ccc(F)cc4)CC3)ccc2nc1N
InChIInChI=1S/C37H39FN4O2/c1-36(2,3)21-22-40-33(43)17-13-28-24-29-23-27(12-16-32(29)41-34(28)39)31-9-5-4-7-25(31)8-6-18-37(19-20-37)42-35(44)26-10-14-30(38)15-11-26/h4-5,7,9-12,14-16,23-24H,13,17-22H2,1-3H3,(H2,39,41)(H,40,43)(H,42,44)
InChIKeyQLQWEADMFLXRFH-UHFFFAOYSA-N
XLogP6.81
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide?
The IUPAC name of N-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide (CID 118797904) is N-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide is CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#CCC3(NC(=O)c4ccc(F)cc4)CC3)ccc2nc1N.
What is the InChIKey of N-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide?
The InChIKey is QLQWEADMFLXRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN4O2/c1-36(2,3)21-22-40-33(43)17-13-28-24-29-23-27(12-16-32(29)41-34(28)39)31-9-5-4-7-25(31)8-6-18-37(19-20-37)42-35(44)26-10-14-30(38)15-11-26/h4-5,7,9-12,14-16,23-24H,13,17-22H2,1-3H3,(H2,39,41)(H,40,43)(H,42,44).
What are the key properties of N-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide?
N-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide has a molecular weight of 590.74 g/mol, XLogP of 6.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]prop-2-ynyl]cyclopropyl]-4-fluorobenzamide is sourced from PubChem (CID 118797904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).