8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide

C29H34N4O4 — CID 142143577

IUPAC8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide
SMILESC[C@H](NC(=O)c1c(CNCC(N)=O)c(-c2ccccc2)nc2cc3c(cc12)OCCO3)C1CCCCC1
InChIInChI=1S/C29H34N4O4/c1-18(19-8-4-2-5-9-19)32-29(35)27-21-14-24-25(37-13-12-36-24)15-23(21)33-28(20-10-6-3-7-11-20)22(27)16-31-17-26(30)34/h3,6-7,10-11,14-15,18-19,31H,2,4-5,8-9,12-13,16-17H2,1H3,(H2,30,34)(H,32,35)/t18-/m0/s1
InChIKeyCIKBKPWUJQFZIM-SFHVURJKSA-N
MW502.62 g/mol
LogP3.95
Rot. Bonds8

About 8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide

8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide (PubChem CID 142143577) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide.

Molecular Properties

Compound Name8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide
PubChem CID142143577
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide
SMILESC[C@H](NC(=O)c1c(CNCC(N)=O)c(-c2ccccc2)nc2cc3c(cc12)OCCO3)C1CCCCC1
InChIInChI=1S/C29H34N4O4/c1-18(19-8-4-2-5-9-19)32-29(35)27-21-14-24-25(37-13-12-36-24)15-23(21)33-28(20-10-6-3-7-11-20)22(27)16-31-17-26(30)34/h3,6-7,10-11,14-15,18-19,31H,2,4-5,8-9,12-13,16-17H2,1H3,(H2,30,34)(H,32,35)/t18-/m0/s1
InChIKeyCIKBKPWUJQFZIM-SFHVURJKSA-N
XLogP3.95
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide?
The IUPAC name of 8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide (CID 142143577) is 8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide.
What is the SMILES notation for 8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide?
The canonical SMILES for 8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide is C[C@H](NC(=O)c1c(CNCC(N)=O)c(-c2ccccc2)nc2cc3c(cc12)OCCO3)C1CCCCC1.
What is the InChIKey of 8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide?
The InChIKey is CIKBKPWUJQFZIM-SFHVURJKSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-18(19-8-4-2-5-9-19)32-29(35)27-21-14-24-25(37-13-12-36-24)15-23(21)33-28(20-10-6-3-7-11-20)22(27)16-31-17-26(30)34/h3,6-7,10-11,14-15,18-19,31H,2,4-5,8-9,12-13,16-17H2,1H3,(H2,30,34)(H,32,35)/t18-/m0/s1.
What are the key properties of 8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide?
8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide is sourced from PubChem (CID 142143577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).