2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid

C36H42N6O11 — CID 90777390

IUPAC2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid
SMILESC=CN(CCOC(=O)NC)c1ccc2c(c1)Oc1cc(N(CCOC(=O)NC)CCOC(=O)NC)ccc1C21OC(=O)c2ccccc21.CNC(=O)O
InChIInChI=1S/C34H37N5O9.C2H5NO2/c1-5-38(14-17-44-31(41)35-2)22-10-12-26-28(20-22)47-29-21-23(39(15-18-45-32(42)36-3)16-19-46-33(43)37-4)11-13-27(29)34(26)25-9-7-6-8-24(25)30(40)48-34;1-3-2(4)5/h5-13,20-21H,1,14-19H2,2-4H3,(H,35,41)(H,36,42)(H,37,43);3H,1H3,(H,4,5)
InChIKeyHUSWYINIGYAPRX-UHFFFAOYSA-N
MW734.76 g/mol
LogP3.96
Rot. Bonds12

About 2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid

2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid (PubChem CID 90777390) has the molecular formula C36H42N6O11 and a molecular weight of 734.76 g/mol. Its IUPAC name is 2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid.

Molecular Properties

Compound Name2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid
PubChem CID90777390
Molecular FormulaC36H42N6O11
Molecular Weight734.76 g/mol
Exact Mass734.29
IUPAC Name2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid
SMILESC=CN(CCOC(=O)NC)c1ccc2c(c1)Oc1cc(N(CCOC(=O)NC)CCOC(=O)NC)ccc1C21OC(=O)c2ccccc21.CNC(=O)O
InChIInChI=1S/C34H37N5O9.C2H5NO2/c1-5-38(14-17-44-31(41)35-2)22-10-12-26-28(20-22)47-29-21-23(39(15-18-45-32(42)36-3)16-19-46-33(43)37-4)11-13-27(29)34(26)25-9-7-6-8-24(25)30(40)48-34;1-3-2(4)5/h5-13,20-21H,1,14-19H2,2-4H3,(H,35,41)(H,36,42)(H,37,43);3H,1H3,(H,4,5)
InChIKeyHUSWYINIGYAPRX-UHFFFAOYSA-N
XLogP3.96
TPSA206.33 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.76
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid with MolForge

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Related Compounds

2-[[6'-[ethenyl(ethyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-ethylamino]ethyl N-methylcarbamate;octadecylcarbamic acid
CID 91115218
2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate
CID 20760989
2-[[7'-(N-amino-2,4-dimethylanilino)-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
CID 129173673
2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate
CID 23597653
2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58607629
[6'-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-2H-xanthene]-3'-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid
CID 91476269
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane
CID 158625277
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
6'-(dibutylamino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139781460
6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704929
tert-butyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620196

Frequently Asked Questions

What is the IUPAC name of 2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid?
The IUPAC name of 2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid (CID 90777390) is 2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid.
What is the SMILES notation for 2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid?
The canonical SMILES for 2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid is C=CN(CCOC(=O)NC)c1ccc2c(c1)Oc1cc(N(CCOC(=O)NC)CCOC(=O)NC)ccc1C21OC(=O)c2ccccc21.CNC(=O)O.
What is the InChIKey of 2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid?
The InChIKey is HUSWYINIGYAPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O9.C2H5NO2/c1-5-38(14-17-44-31(41)35-2)22-10-12-26-28(20-22)47-29-21-23(39(15-18-45-32(42)36-3)16-19-46-33(43)37-4)11-13-27(29)34(26)25-9-7-6-8-24(25)30(40)48-34;1-3-2(4)5/h5-13,20-21H,1,14-19H2,2-4H3,(H,35,41)(H,36,42)(H,37,43);3H,1H3,(H,4,5).
What are the key properties of 2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid?
2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid has a molecular weight of 734.76 g/mol, XLogP of 3.96, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid is sourced from PubChem (CID 90777390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).