(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

C17H24N4O — CID 124821650

IUPAC(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
SMILESCn1cc(CN2CCO[C@@H]3[C@@H](Cn4cccc4)CC[C@@H]32)cn1
InChIInChI=1S/C17H24N4O/c1-19-11-14(10-18-19)12-21-8-9-22-17-15(4-5-16(17)21)13-20-6-2-3-7-20/h2-3,6-7,10-11,15-17H,4-5,8-9,12-13H2,1H3/t15-,16+,17-/m1/s1
InChIKeyXQSCRTMDXYYEIP-IXDOHACOSA-N
MW300.41 g/mol
LogP1.90
Rot. Bonds4

About (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

(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 (PubChem CID 124821650) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124821650
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name(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
SMILESCn1cc(CN2CCO[C@@H]3[C@@H](Cn4cccc4)CC[C@@H]32)cn1
InChIInChI=1S/C17H24N4O/c1-19-11-14(10-18-19)12-21-8-9-22-17-15(4-5-16(17)21)13-20-6-2-3-7-20/h2-3,6-7,10-11,15-17H,4-5,8-9,12-13H2,1H3/t15-,16+,17-/m1/s1
InChIKeyXQSCRTMDXYYEIP-IXDOHACOSA-N
XLogP1.90
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
[(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methanol
CID 97403448
[(4aS,7S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methanol
CID 98819855
4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131645075
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
N-[[4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
CID 131638971
N-[[(4aR,7S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
CID 124821290
7-(pyrrol-1-ylmethyl)-4-(1H-pyrrol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131652790
7-(pyrazol-1-ylmethyl)-4-(1H-pyrazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155875983
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cc(CN2CCO[C@@H]3[C@@H](Cn4cccc4)CC[C@@H]32)cn1.
What is the InChIKey of (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?
The InChIKey is XQSCRTMDXYYEIP-IXDOHACOSA-N. The full InChI is InChI=1S/C17H24N4O/c1-19-11-14(10-18-19)12-21-8-9-22-17-15(4-5-16(17)21)13-20-6-2-3-7-20/h2-3,6-7,10-11,15-17H,4-5,8-9,12-13H2,1H3/t15-,16+,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 300.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124821650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).