(3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole

C26H28N4O3 — CID 101343916

IUPAC(3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
SMILESCOc1ccc2c(c1)C1=NO[C@@H](CN3CCN(Cc4ccc5ncccc5c4)CC3)[C@@H]1CO2
InChIInChI=1S/C26H28N4O3/c1-31-20-5-7-24-21(14-20)26-22(17-32-24)25(33-28-26)16-30-11-9-29(10-12-30)15-18-4-6-23-19(13-18)3-2-8-27-23/h2-8,13-14,22,25H,9-12,15-17H2,1H3/t22-,25-/m0/s1
InChIKeyCFFQTHJLOKDEFR-DHLKQENFSA-N
MW444.54 g/mol
LogP3.17
Rot. Bonds5

About (3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole

(3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole (PubChem CID 101343916) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole.

Molecular Properties

Compound Name(3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
PubChem CID101343916
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
SMILESCOc1ccc2c(c1)C1=NO[C@@H](CN3CCN(Cc4ccc5ncccc5c4)CC3)[C@@H]1CO2
InChIInChI=1S/C26H28N4O3/c1-31-20-5-7-24-21(14-20)26-22(17-32-24)25(33-28-26)16-30-11-9-29(10-12-30)15-18-4-6-23-19(13-18)3-2-8-27-23/h2-8,13-14,22,25H,9-12,15-17H2,1H3/t22-,25-/m0/s1
InChIKeyCFFQTHJLOKDEFR-DHLKQENFSA-N
XLogP3.17
TPSA59.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole with MolForge

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Related Compounds

3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol
CID 135890980
5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene
CID 135487972
1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone
CID 58787059
(2S)-2-[6-(4-methoxyphenyl)-2-pyridinyl]-4-(quinolin-6-ylmethyl)morpholine
CID 125021519
6-[(3-methoxyphenyl)methyl]quinoline
CID 172878073
6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline
CID 171999212
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
6-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025620
7-(morpholin-4-ylmethyl)-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465228
N-methyl-N-[1-(quinolin-6-ylmethyl)piperidin-4-yl]acetamide
CID 136519572
6-[(4-chloro-3-methylpiperidin-1-yl)methyl]quinoline
CID 114682261
ethene;6-methoxyquinoline
CID 174599262

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
The IUPAC name of (3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole (CID 101343916) is (3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole.
What is the SMILES notation for (3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
The canonical SMILES for (3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole is COc1ccc2c(c1)C1=NO[C@@H](CN3CCN(Cc4ccc5ncccc5c4)CC3)[C@@H]1CO2.
What is the InChIKey of (3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
The InChIKey is CFFQTHJLOKDEFR-DHLKQENFSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-31-20-5-7-24-21(14-20)26-22(17-32-24)25(33-28-26)16-30-11-9-29(10-12-30)15-18-4-6-23-19(13-18)3-2-8-27-23/h2-8,13-14,22,25H,9-12,15-17H2,1H3/t22-,25-/m0/s1.
What are the key properties of (3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
(3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole has a molecular weight of 444.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-8-methoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole is sourced from PubChem (CID 101343916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).