methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate

C24H27N3O5 — CID 141381059

IUPACmethyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate
SMILES[H]/N=C(\N)N(CC(=O)OC)Cc1oc2c(c1C)C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C24H27N3O5/c1-12-16(10-27(23(25)26)11-17(28)31-4)32-22-14-7-8-15-13(6-5-9-24(15,2)3)19(14)21(30)20(29)18(12)22/h7-8H,5-6,9-11H2,1-4H3,(H3,25,26)
InChIKeyYWHPHNDVICFVJP-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.12
Rot. Bonds4

About methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate

methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate (PubChem CID 141381059) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate
PubChem CID141381059
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Namemethyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate
SMILES[H]/N=C(\N)N(CC(=O)OC)Cc1oc2c(c1C)C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C24H27N3O5/c1-12-16(10-27(23(25)26)11-17(28)31-4)32-22-14-7-8-15-13(6-5-9-24(15,2)3)19(14)21(30)20(29)18(12)22/h7-8H,5-6,9-11H2,1-4H3,(H3,25,26)
InChIKeyYWHPHNDVICFVJP-UHFFFAOYSA-N
XLogP3.12
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate with MolForge

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Related Compounds

2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid
CID 141471892
2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate
CID 141471507
1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea
CID 141381053
sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate
CID 44624136
4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
CID 626354
(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 91824805
6-(methoxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 121263954
1-amino-2-[(2R)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
CID 71481601
(6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 11056055
9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 5318349
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 132582922
1,1-bis[(2-methylphenyl)methyl]guanidine
CID 18981492

Frequently Asked Questions

What is the IUPAC name of methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate?
The IUPAC name of methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate (CID 141381059) is methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate is [H]/N=C(\N)N(CC(=O)OC)Cc1oc2c(c1C)C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C.
What is the InChIKey of methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate?
The InChIKey is YWHPHNDVICFVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-12-16(10-27(23(25)26)11-17(28)31-4)32-22-14-7-8-15-13(6-5-9-24(15,2)3)19(14)21(30)20(29)18(12)22/h7-8H,5-6,9-11H2,1-4H3,(H3,25,26).
What are the key properties of methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate?
methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate has a molecular weight of 437.50 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate is sourced from PubChem (CID 141381059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).