[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate

C27H30N3O6- — CID 174306608

IUPAC[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate
SMILESO=C(Oc1ccc(N([O-])O)cc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIInChI=1S/C27H30N3O6/c31-24(29-15-20-3-1-2-4-21(20)16-29)14-28-26-10-18-9-19(11-26)13-27(12-18,17-26)36-25(32)35-23-7-5-22(6-8-23)30(33)34/h1-8,18-19,28,33H,9-17H2/q-1
InChIKeyVAJAJSINPRIASH-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.12
Rot. Bonds6

About [3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate

[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate (PubChem CID 174306608) has the molecular formula C27H30N3O6- and a molecular weight of 492.55 g/mol. Its IUPAC name is [3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate.

Molecular Properties

Compound Name[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate
PubChem CID174306608
Molecular FormulaC27H30N3O6-
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC Name[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate
SMILESO=C(Oc1ccc(N([O-])O)cc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIInChI=1S/C27H30N3O6/c31-24(29-15-20-3-1-2-4-21(20)16-29)14-28-26-10-18-9-19(11-26)13-27(12-18,17-26)36-25(32)35-23-7-5-22(6-8-23)30(33)34/h1-8,18-19,28,33H,9-17H2/q-1
InChIKeyVAJAJSINPRIASH-UHFFFAOYSA-N
XLogP4.12
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate?
The IUPAC name of [3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate (CID 174306608) is [3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate.
What is the SMILES notation for [3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate?
The canonical SMILES for [3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate is O=C(Oc1ccc(N([O-])O)cc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2.
What is the InChIKey of [3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate?
The InChIKey is VAJAJSINPRIASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N3O6/c31-24(29-15-20-3-1-2-4-21(20)16-29)14-28-26-10-18-9-19(11-26)13-27(12-18,17-26)36-25(32)35-23-7-5-22(6-8-23)30(33)34/h1-8,18-19,28,33H,9-17H2/q-1.
What are the key properties of [3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate?
[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate has a molecular weight of 492.55 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl] [4-[hydroxy(oxido)amino]phenyl] carbonate is sourced from PubChem (CID 174306608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).