(2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate

C20H26N6O6 — CID 167094579

IUPAC(2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate
SMILESNC(N)=NCCCNCc1cc(=O)oc2ccc(CNC(=O)ON3C(=O)CCC3O)cc12
InChIInChI=1S/C20H26N6O6/c21-19(22)24-7-1-6-23-11-13-9-18(29)31-15-3-2-12(8-14(13)15)10-25-20(30)32-26-16(27)4-5-17(26)28/h2-3,8-9,16,23,27H,1,4-7,10-11H2,(H,25,30)(H4,21,22,24)
InChIKeyWRQLGMWRJWUFIJ-UHFFFAOYSA-N
MW446.46 g/mol
LogP-0.37
Rot. Bonds9

About (2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate

(2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate (PubChem CID 167094579) has the molecular formula C20H26N6O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is (2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate.

Molecular Properties

Compound Name(2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate
PubChem CID167094579
Molecular FormulaC20H26N6O6
Molecular Weight446.46 g/mol
Exact Mass446.19
IUPAC Name(2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate
SMILESNC(N)=NCCCNCc1cc(=O)oc2ccc(CNC(=O)ON3C(=O)CCC3O)cc12
InChIInChI=1S/C20H26N6O6/c21-19(22)24-7-1-6-23-11-13-9-18(29)31-15-3-2-12(8-14(13)15)10-25-20(30)32-26-16(27)4-5-17(26)28/h2-3,8-9,16,23,27H,1,4-7,10-11H2,(H,25,30)(H4,21,22,24)
InChIKeyWRQLGMWRJWUFIJ-UHFFFAOYSA-N
XLogP-0.37
TPSA185.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) N-[[4-[2-[(diaminomethylideneamino)methylamino]-2-oxoethyl]-2-oxochromen-6-yl]methyl]carbamate
CID 167094624
2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46367769
methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate
CID 9262893
tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 90208021
(2-hydroxy-5-oxopyrrolidin-1-yl) 2-iodoethyl carbonate
CID 156562908
N-[2-[(6,7-dimethyl-2-oxochromen-4-yl)methylamino]ethyl]acetamide
CID 9262867
ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 167227922
7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one
CID 9265675
1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide
CID 70271375
2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 123601940
6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 92878461
1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one
CID 9262898

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate?
The IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate (CID 167094579) is (2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate.
What is the SMILES notation for (2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate?
The canonical SMILES for (2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate is NC(N)=NCCCNCc1cc(=O)oc2ccc(CNC(=O)ON3C(=O)CCC3O)cc12.
What is the InChIKey of (2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate?
The InChIKey is WRQLGMWRJWUFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O6/c21-19(22)24-7-1-6-23-11-13-9-18(29)31-15-3-2-12(8-14(13)15)10-25-20(30)32-26-16(27)4-5-17(26)28/h2-3,8-9,16,23,27H,1,4-7,10-11H2,(H,25,30)(H4,21,22,24).
What are the key properties of (2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate?
(2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate has a molecular weight of 446.46 g/mol, XLogP of -0.37, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-oxopyrrolidin-1-yl) N-[[4-[[3-(diaminomethylideneamino)propylamino]methyl]-2-oxochromen-6-yl]methyl]carbamate is sourced from PubChem (CID 167094579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).