N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide

C38H40FN5O2 — CID 118797905

IUPACN-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide
SMILESCC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3CCc3ccc(NC(=O)c4ccc(F)cc4)cn3)ccc2nc1N
InChIInChI=1S/C38H40FN5O2/c1-38(2,3)20-21-41-35(45)19-12-28-23-29-22-27(11-18-34(29)44-36(28)40)33-7-5-4-6-25(33)10-15-31-16-17-32(24-42-31)43-37(46)26-8-13-30(39)14-9-26/h4-9,11,13-14,16-18,22-24H,10,12,15,19-21H2,1-3H3,(H2,40,44)(H,41,45)(H,43,46)
InChIKeyRTOUKFMBOVMEOT-UHFFFAOYSA-N
MW617.77 g/mol
LogP7.54
Rot. Bonds11

About N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide

N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide (PubChem CID 118797905) has the molecular formula C38H40FN5O2 and a molecular weight of 617.77 g/mol. Its IUPAC name is N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide
PubChem CID118797905
Molecular FormulaC38H40FN5O2
Molecular Weight617.77 g/mol
Exact Mass617.32
IUPAC NameN-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide
SMILESCC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3CCc3ccc(NC(=O)c4ccc(F)cc4)cn3)ccc2nc1N
InChIInChI=1S/C38H40FN5O2/c1-38(2,3)20-21-41-35(45)19-12-28-23-29-22-27(11-18-34(29)44-36(28)40)33-7-5-4-6-25(33)10-15-31-16-17-32(24-42-31)43-37(46)26-8-13-30(39)14-9-26/h4-9,11,13-14,16-18,22-24H,10,12,15,19-21H2,1-3H3,(H2,40,44)(H,41,45)(H,43,46)
InChIKeyRTOUKFMBOVMEOT-UHFFFAOYSA-N
XLogP7.54
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide?
The IUPAC name of N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide (CID 118797905) is N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide.
What is the SMILES notation for N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide?
The canonical SMILES for N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide is CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3CCc3ccc(NC(=O)c4ccc(F)cc4)cn3)ccc2nc1N.
What is the InChIKey of N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide?
The InChIKey is RTOUKFMBOVMEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN5O2/c1-38(2,3)20-21-41-35(45)19-12-28-23-29-22-27(11-18-34(29)44-36(28)40)33-7-5-4-6-25(33)10-15-31-16-17-32(24-42-31)43-37(46)26-8-13-30(39)14-9-26/h4-9,11,13-14,16-18,22-24H,10,12,15,19-21H2,1-3H3,(H2,40,44)(H,41,45)(H,43,46).
What are the key properties of N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide?
N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide has a molecular weight of 617.77 g/mol, XLogP of 7.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethyl]-3-pyridinyl]-4-fluorobenzamide is sourced from PubChem (CID 118797905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).