7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C17H23N3O — CID 131652790

IUPAC7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1c[nH]c(CN2CCOC3C(Cn4cccc4)CCC32)c1
InChIInChI=1S/C17H23N3O/c1-2-9-19(8-1)12-14-5-6-16-17(14)21-11-10-20(16)13-15-4-3-7-18-15/h1-4,7-9,14,16-18H,5-6,10-13H2
InChIKeyUDUCYYMVLBHZHH-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.50
Rot. Bonds4

About 7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 131652790) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID131652790
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1c[nH]c(CN2CCOC3C(Cn4cccc4)CCC32)c1
InChIInChI=1S/C17H23N3O/c1-2-9-19(8-1)12-14-5-6-16-17(14)21-11-10-20(16)13-15-4-3-7-18-15/h1-4,7-9,14,16-18H,5-6,10-13H2
InChIKeyUDUCYYMVLBHZHH-UHFFFAOYSA-N
XLogP2.50
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(furan-3-ylmethyl)-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131638064
(4aR,7S,7aR)-4-(furan-2-ylmethyl)-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124520246
(4aR,7S,7aR)-7-(pyrrol-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124520256
(4aS,7S,7aR)-4-(1H-pyrrol-2-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124790816
(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124821650
(4aS,7S,7aR)-4-(furan-2-ylmethyl)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124797449
(4aR,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124782362
4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155863916
4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131660351
7-(pyrazol-1-ylmethyl)-4-(1H-pyrazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155875983
(4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124814159
[(4aS,7S,7aR)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methanol
CID 98821640

Frequently Asked Questions

What is the IUPAC name of 7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 131652790) is 7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1c[nH]c(CN2CCOC3C(Cn4cccc4)CCC32)c1.
What is the InChIKey of 7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is UDUCYYMVLBHZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-2-9-19(8-1)12-14-5-6-16-17(14)21-11-10-20(16)13-15-4-3-7-18-15/h1-4,7-9,14,16-18H,5-6,10-13H2.
What are the key properties of 7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 285.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 131652790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).