(4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine

C26H33N3O2 — CID 122182706

IUPAC(4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine
SMILESCOc1ccc(N2CCN(CC3=NO[C@@H]4CCCC[C@@H]4[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C26H33N3O2/c1-30-22-13-11-21(12-14-22)29-17-15-28(16-18-29)19-24-26(20-7-3-2-4-8-20)23-9-5-6-10-25(23)31-27-24/h2-4,7-8,11-14,23,25-26H,5-6,9-10,15-19H2,1H3/t23-,25+,26+/m0/s1
InChIKeyABNWMVURYILCJQ-SKBVVQJISA-N
MW419.57 g/mol
LogP4.55
Rot. Bonds5

About (4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine

(4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine (PubChem CID 122182706) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine.

Molecular Properties

Compound Name(4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine
PubChem CID122182706
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine
SMILESCOc1ccc(N2CCN(CC3=NO[C@@H]4CCCC[C@@H]4[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C26H33N3O2/c1-30-22-13-11-21(12-14-22)29-17-15-28(16-18-29)19-24-26(20-7-3-2-4-8-20)23-9-5-6-10-25(23)31-27-24/h2-4,7-8,11-14,23,25-26H,5-6,9-10,15-19H2,1H3/t23-,25+,26+/m0/s1
InChIKeyABNWMVURYILCJQ-SKBVVQJISA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine with MolForge

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Related Compounds

2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile
CID 12990190
1-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134032862
1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 55830213
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
2,6-bis[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
CID 5303094
1-(4-methoxyphenyl)-4-[(5-methylfuran-2-yl)methyl]piperazine
CID 3717638
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447
1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55829957
7-methoxy-1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol
CID 2672003
(3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 10664533
1-(4-methoxyphenyl)-4-[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 30674071
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine?
The IUPAC name of (4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine (CID 122182706) is (4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine.
What is the SMILES notation for (4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine?
The canonical SMILES for (4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine is COc1ccc(N2CCN(CC3=NO[C@@H]4CCCC[C@@H]4[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of (4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine?
The InChIKey is ABNWMVURYILCJQ-SKBVVQJISA-N. The full InChI is InChI=1S/C26H33N3O2/c1-30-22-13-11-21(12-14-22)29-17-15-28(16-18-29)19-24-26(20-7-3-2-4-8-20)23-9-5-6-10-25(23)31-27-24/h2-4,7-8,11-14,23,25-26H,5-6,9-10,15-19H2,1H3/t23-,25+,26+/m0/s1.
What are the key properties of (4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine?
(4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine has a molecular weight of 419.57 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine is sourced from PubChem (CID 122182706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).