N-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide

C23H29N3O2 — CID 163572218

IUPACN-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC1=CCC(C(C)C(=O)NC2=C3N=CC=CC3CC=C2)C=C1
InChIInChI=1S/C23H29N3O2/c1-15(2)14-21(27)25-19-11-9-17(10-12-19)16(3)23(28)26-20-8-4-6-18-7-5-13-24-22(18)20/h4-5,7-9,11-13,15-18H,6,10,14H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyGAJJZEYRGJHZMU-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.79
Rot. Bonds6

About N-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide

N-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide (PubChem CID 163572218) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide
PubChem CID163572218
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC NameN-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC1=CCC(C(C)C(=O)NC2=C3N=CC=CC3CC=C2)C=C1
InChIInChI=1S/C23H29N3O2/c1-15(2)14-21(27)25-19-11-9-17(10-12-19)16(3)23(28)26-20-8-4-6-18-7-5-13-24-22(18)20/h4-5,7-9,11-13,15-18H,6,10,14H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyGAJJZEYRGJHZMU-UHFFFAOYSA-N
XLogP3.79
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide?
The IUPAC name of N-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide (CID 163572218) is N-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide?
The canonical SMILES for N-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide is CC(C)CC(=O)NC1=CCC(C(C)C(=O)NC2=C3N=CC=CC3CC=C2)C=C1.
What is the InChIKey of N-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide?
The InChIKey is GAJJZEYRGJHZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-15(2)14-21(27)25-19-11-9-17(10-12-19)16(3)23(28)26-20-8-4-6-18-7-5-13-24-22(18)20/h4-5,7-9,11-13,15-18H,6,10,14H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide?
N-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide has a molecular weight of 379.50 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4a,5-dihydroquinolin-8-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]-3-methylbutanamide is sourced from PubChem (CID 163572218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).