(4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C16H23N5O — CID 97403623

IUPAC(4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCn1ccnc1CN1CCO[C@@H]2[C@@H](Cn3ccnc3)CC[C@@H]21
InChIInChI=1S/C16H23N5O/c1-19-6-5-18-15(19)11-21-8-9-22-16-13(2-3-14(16)21)10-20-7-4-17-12-20/h4-7,12-14,16H,2-3,8-11H2,1H3/t13-,14+,16-/m1/s1
InChIKeyLTZMMCAFHJEVIP-IJEWVQPXSA-N
MW301.39 g/mol
LogP1.30
Rot. Bonds4

About (4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97403623) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97403623
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name(4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCn1ccnc1CN1CCO[C@@H]2[C@@H](Cn3ccnc3)CC[C@@H]21
InChIInChI=1S/C16H23N5O/c1-19-6-5-18-15(19)11-21-8-9-22-16-13(2-3-14(16)21)10-20-7-4-17-12-20/h4-7,12-14,16H,2-3,8-11H2,1H3/t13-,14+,16-/m1/s1
InChIKeyLTZMMCAFHJEVIP-IJEWVQPXSA-N
XLogP1.30
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

(3R,3aS,7aR)-N,N-diethyl-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97460287
7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155855386
7-((1H-Imidazol-1-yl)methyl)octahydrocyclopenta[b][1,4]oxazine
CID 121229517
2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol
CID 131644778
(3S)-N,N-diethyl-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 134689925
2-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propyl]-5-ethyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 139297485
5-ethyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 145201981
1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine
CID 45237271
5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2,2-dimethylcyclopentan-1-ol
CID 79857504
(7R,8aS)-7-(cyclopropylmethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97386239
(3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine
CID 97461294
(3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
CID 97461302

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97403623) is (4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Cn1ccnc1CN1CCO[C@@H]2[C@@H](Cn3ccnc3)CC[C@@H]21.
What is the InChIKey of (4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is LTZMMCAFHJEVIP-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H23N5O/c1-19-6-5-18-15(19)11-21-8-9-22-16-13(2-3-14(16)21)10-20-7-4-17-12-20/h4-7,12-14,16H,2-3,8-11H2,1H3/t13-,14+,16-/m1/s1.
What are the key properties of (4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 301.39 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97403623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).