[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate

C22H27N3O6 — CID 90677761

IUPAC[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate
SMILES[H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(C)=O)[C@@H](COC(=O)C34CC5CC(CC(C5)C3)C4)O[C@H]12
InChIInChI=1S/C22H27N3O6/c1-11(26)29-17-15(30-19-18(17)31-21-24-16(23)2-3-25(19)21)10-28-20(27)22-7-12-4-13(8-22)6-14(5-12)9-22/h2-3,12-15,17-19,23H,4-10H2,1H3/b23-16+/t12?,13?,14?,15-,17-,18+,19-,22?/m1/s1
InChIKeyRTZOQJNGVZSHES-MRTXKAGTSA-N
MW429.47 g/mol
LogP1.71
Rot. Bonds4

About [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate

[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate (PubChem CID 90677761) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate
PubChem CID90677761
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate
SMILES[H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(C)=O)[C@@H](COC(=O)C34CC5CC(CC(C5)C3)C4)O[C@H]12
InChIInChI=1S/C22H27N3O6/c1-11(26)29-17-15(30-19-18(17)31-21-24-16(23)2-3-25(19)21)10-28-20(27)22-7-12-4-13(8-22)6-14(5-12)9-22/h2-3,12-15,17-19,23H,4-10H2,1H3/b23-16+/t12?,13?,14?,15-,17-,18+,19-,22?/m1/s1
InChIKeyRTZOQJNGVZSHES-MRTXKAGTSA-N
XLogP1.71
TPSA112.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate
CID 90677759
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate;hydrochloride
CID 90677692
[(2R,4R,5R,6S)-10-imino-5-octadecanoyloxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl octadecanoate
CID 90677753
[(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride
CID 90669274
[(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride
CID 90677744
[(2R,4R,5R,6R)-5-(4-ethoxybenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-ethoxybenzoate;hydrochloride
CID 90669276
[(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate
CID 90669281
[(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate
CID 101280467
[(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate
CID 90677769
[(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride
CID 90669268
[(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate
CID 90669241
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dodecanoate
CID 90677711

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate?
The IUPAC name of [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate (CID 90677761) is [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate.
What is the SMILES notation for [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate?
The canonical SMILES for [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate is [H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(C)=O)[C@@H](COC(=O)C34CC5CC(CC(C5)C3)C4)O[C@H]12.
What is the InChIKey of [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate?
The InChIKey is RTZOQJNGVZSHES-MRTXKAGTSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-11(26)29-17-15(30-19-18(17)31-21-24-16(23)2-3-25(19)21)10-28-20(27)22-7-12-4-13(8-22)6-14(5-12)9-22/h2-3,12-15,17-19,23H,4-10H2,1H3/b23-16+/t12?,13?,14?,15-,17-,18+,19-,22?/m1/s1.
What are the key properties of [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate?
[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate is sourced from PubChem (CID 90677761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).