ethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate

C25H32N2O3 — CID 57474978

IUPACethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC3CN(C(=O)C45CC6CC(CC(C6)C4)C5)CC32)cc1
InChIInChI=1S/C25H32N2O3/c1-2-30-23(28)19-3-5-21(6-4-19)27-14-20-13-26(15-22(20)27)24(29)25-10-16-7-17(11-25)9-18(8-16)12-25/h3-6,16-18,20,22H,2,7-15H2,1H3
InChIKeyBQUIDWZNCHYYEZ-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.73
Rot. Bonds4

About ethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate

ethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate (PubChem CID 57474978) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is ethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate
PubChem CID57474978
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Nameethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC3CN(C(=O)C45CC6CC(CC(C6)C4)C5)CC32)cc1
InChIInChI=1S/C25H32N2O3/c1-2-30-23(28)19-3-5-21(6-4-19)27-14-20-13-26(15-22(20)27)24(29)25-10-16-7-17(11-25)9-18(8-16)12-25/h3-6,16-18,20,22H,2,7-15H2,1H3
InChIKeyBQUIDWZNCHYYEZ-UHFFFAOYSA-N
XLogP3.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate?
The IUPAC name of ethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate (CID 57474978) is ethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate is CCOC(=O)c1ccc(N2CC3CN(C(=O)C45CC6CC(CC(C6)C4)C5)CC32)cc1.
What is the InChIKey of ethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate?
The InChIKey is BQUIDWZNCHYYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-2-30-23(28)19-3-5-21(6-4-19)27-14-20-13-26(15-22(20)27)24(29)25-10-16-7-17(11-25)9-18(8-16)12-25/h3-6,16-18,20,22H,2,7-15H2,1H3.
What are the key properties of ethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate?
ethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate has a molecular weight of 408.54 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate is sourced from PubChem (CID 57474978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).