(8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate

C30H40N4O4 — CID 160618266

IUPAC(8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCCOC(=O)NC1Cc2ccccc2[C@H]1N1CCN(CC)CC1.CCOC1=NC2Cc3ccccc3[C@@H]2O1
InChIInChI=1S/C18H27N3O2.C12H13NO2/c1-3-20-9-11-21(12-10-20)17-15-8-6-5-7-14(15)13-16(17)19-18(22)23-4-2;1-2-14-12-13-10-7-8-5-3-4-6-9(8)11(10)15-12/h5-8,16-17H,3-4,9-13H2,1-2H3,(H,19,22);3-6,10-11H,2,7H2,1H3/t16?,17-;10?,11-/m10/s1
InChIKeyRGJHXKPZSVHAKQ-AIBGPXIOSA-N
MW520.67 g/mol
LogP4.11
Rot. Bonds5

About (8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate

(8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate (PubChem CID 160618266) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is (8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate.

Molecular Properties

Compound Name(8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate
PubChem CID160618266
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name(8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCCOC(=O)NC1Cc2ccccc2[C@H]1N1CCN(CC)CC1.CCOC1=NC2Cc3ccccc3[C@@H]2O1
InChIInChI=1S/C18H27N3O2.C12H13NO2/c1-3-20-9-11-21(12-10-20)17-15-8-6-5-7-14(15)13-16(17)19-18(22)23-4-2;1-2-14-12-13-10-7-8-5-3-4-6-9(8)11(10)15-12/h5-8,16-17H,3-4,9-13H2,1-2H3,(H,19,22);3-6,10-11H,2,7H2,1H3/t16?,17-;10?,11-/m10/s1
InChIKeyRGJHXKPZSVHAKQ-AIBGPXIOSA-N
XLogP4.11
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate with MolForge

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Related Compounds

ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
CID 32741528
ethyl N-[(1R,2S)-1-(4-chlorophenyl)sulfanyl-2,3-dihydro-1H-inden-2-yl]carbamate
CID 7032953
(4S)-1-methyl-N-[(1R,2R)-1-morpholin-4-yl-2,3-dihydro-1H-inden-2-yl]-2-oxo-3,4-dihydroquinoline-4-carboxamide
CID 134330963
ethyl N-[(1S,2S)-6-methoxy-1-phenyl-2,3-dihydro-1H-inden-2-yl]carbamate
CID 10567004
ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 91608810
ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate
CID 66395605
2-(4-fluorophenyl)-N-[(1R,2R)-1-(3-hydroxyazetidin-1-yl)-2,3-dihydro-1H-inden-2-yl]propanamide
CID 137441290
ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 69204218
ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate
CID 66407798
ethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate
CID 94140930
[(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate
CID 100985430
N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide
CID 165456832

Frequently Asked Questions

What is the IUPAC name of (8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate?
The IUPAC name of (8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate (CID 160618266) is (8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate.
What is the SMILES notation for (8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate?
The canonical SMILES for (8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate is CCOC(=O)NC1Cc2ccccc2[C@H]1N1CCN(CC)CC1.CCOC1=NC2Cc3ccccc3[C@@H]2O1.
What is the InChIKey of (8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate?
The InChIKey is RGJHXKPZSVHAKQ-AIBGPXIOSA-N. The full InChI is InChI=1S/C18H27N3O2.C12H13NO2/c1-3-20-9-11-21(12-10-20)17-15-8-6-5-7-14(15)13-16(17)19-18(22)23-4-2;1-2-14-12-13-10-7-8-5-3-4-6-9(8)11(10)15-12/h5-8,16-17H,3-4,9-13H2,1-2H3,(H,19,22);3-6,10-11H,2,7H2,1H3/t16?,17-;10?,11-/m10/s1.
What are the key properties of (8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate?
(8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate has a molecular weight of 520.67 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate is sourced from PubChem (CID 160618266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).