8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one

C25H31N5O2S — CID 142566996

IUPAC8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCCNc1ccc2c(n1)N(C)CCN(c1cccc(O[C@@H](CCNC)c3cccs3)c1)C2=O
InChIInChI=1S/C25H31N5O2S/c1-4-27-23-11-10-20-24(28-23)29(3)14-15-30(25(20)31)18-7-5-8-19(17-18)32-21(12-13-26-2)22-9-6-16-33-22/h5-11,16-17,21,26H,4,12-15H2,1-3H3,(H,27,28)/t21-/m0/s1
InChIKeyDZLGMNWIHGPMMA-NRFANRHFSA-N
MW465.62 g/mol
LogP4.40
Rot. Bonds9

About 8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one

8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 142566996) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
PubChem CID142566996
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCCNc1ccc2c(n1)N(C)CCN(c1cccc(O[C@@H](CCNC)c3cccs3)c1)C2=O
InChIInChI=1S/C25H31N5O2S/c1-4-27-23-11-10-20-24(28-23)29(3)14-15-30(25(20)31)18-7-5-8-19(17-18)32-21(12-13-26-2)22-9-6-16-33-22/h5-11,16-17,21,26H,4,12-15H2,1-3H3,(H,27,28)/t21-/m0/s1
InChIKeyDZLGMNWIHGPMMA-NRFANRHFSA-N
XLogP4.40
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (CID 142566996) is 8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for 8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is CCNc1ccc2c(n1)N(C)CCN(c1cccc(O[C@@H](CCNC)c3cccs3)c1)C2=O.
What is the InChIKey of 8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is DZLGMNWIHGPMMA-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-4-27-23-11-10-20-24(28-23)29(3)14-15-30(25(20)31)18-7-5-8-19(17-18)32-21(12-13-26-2)22-9-6-16-33-22/h5-11,16-17,21,26H,4,12-15H2,1-3H3,(H,27,28)/t21-/m0/s1.
What are the key properties of 8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 465.62 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethylamino)-1-methyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 142566996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).