methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate

C29H20N2O3 — CID 71487554

IUPACmethyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate
SMILES[H]/N=c1\cccc2ccc3c(-c4ccccc4C(=O)OC)c4ccc5cc(N)ccc5c4oc3c12
InChIInChI=1S/C29H20N2O3/c1-33-29(32)21-7-3-2-6-20(21)26-22-13-10-17-15-18(30)11-14-19(17)27(22)34-28-23(26)12-9-16-5-4-8-24(31)25(16)28/h2-15,31H,30H2,1H3/b31-24+
InChIKeyBNBDUFGXEQETBF-QFMPWRQOSA-N
MW444.49 g/mol
LogP6.41
Rot. Bonds2

About methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate

methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate (PubChem CID 71487554) has the molecular formula C29H20N2O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate
PubChem CID71487554
Molecular FormulaC29H20N2O3
Molecular Weight444.49 g/mol
Exact Mass444.15
IUPAC Namemethyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate
SMILES[H]/N=c1\cccc2ccc3c(-c4ccccc4C(=O)OC)c4ccc5cc(N)ccc5c4oc3c12
InChIInChI=1S/C29H20N2O3/c1-33-29(32)21-7-3-2-6-20(21)26-22-13-10-17-15-18(30)11-14-19(17)27(22)34-28-23(26)12-9-16-5-4-8-24(31)25(16)28/h2-15,31H,30H2,1H3/b31-24+
InChIKeyBNBDUFGXEQETBF-QFMPWRQOSA-N
XLogP6.41
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate with MolForge

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Related Compounds

methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate
CID 157252474
[10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate
CID 158061697
methyl 2-tetracen-5-ylbenzoate
CID 86720844
2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate
CID 162072028
methyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate
CID 123331250
methyl 2-iminochromene-3-carboxylate
CID 12862902
methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate
CID 159342041
ethyl 2-pyren-1-ylbenzoate
CID 58219965
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane
CID 153394194
methyl 6-sulfanyloxynaphthalene-1-carboxylate
CID 143499050

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate?
The IUPAC name of methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate (CID 71487554) is methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate.
What is the SMILES notation for methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate?
The canonical SMILES for methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate is [H]/N=c1\cccc2ccc3c(-c4ccccc4C(=O)OC)c4ccc5cc(N)ccc5c4oc3c12.
What is the InChIKey of methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate?
The InChIKey is BNBDUFGXEQETBF-QFMPWRQOSA-N. The full InChI is InChI=1S/C29H20N2O3/c1-33-29(32)21-7-3-2-6-20(21)26-22-13-10-17-15-18(30)11-14-19(17)27(22)34-28-23(26)12-9-16-5-4-8-24(31)25(16)28/h2-15,31H,30H2,1H3/b31-24+.
What are the key properties of methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate?
methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate has a molecular weight of 444.49 g/mol, XLogP of 6.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate is sourced from PubChem (CID 71487554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).