[3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate

C26H40N2O4 — CID 163581190

IUPAC[3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate
SMILESCc1ccc(OC(=O)N(C)CCN)c(O)c1[C@@]12CCCC(C(C)C)[C@@H](C)C1CCC(=O)C2
InChIInChI=1S/C26H40N2O4/c1-16(2)20-7-6-12-26(15-19(29)9-10-21(26)18(20)4)23-17(3)8-11-22(24(23)30)32-25(31)28(5)14-13-27/h8,11,16,18,20-21,30H,6-7,9-10,12-15,27H2,1-5H3/t18-,20?,21?,26-/m1/s1
InChIKeyGHQUCJCCTSHEMU-YZCXOALBSA-N
MW444.62 g/mol
LogP4.79
Rot. Bonds5

About [3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate

[3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate (PubChem CID 163581190) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is [3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate
PubChem CID163581190
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name[3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate
SMILESCc1ccc(OC(=O)N(C)CCN)c(O)c1[C@@]12CCCC(C(C)C)[C@@H](C)C1CCC(=O)C2
InChIInChI=1S/C26H40N2O4/c1-16(2)20-7-6-12-26(15-19(29)9-10-21(26)18(20)4)23-17(3)8-11-22(24(23)30)32-25(31)28(5)14-13-27/h8,11,16,18,20-21,30H,6-7,9-10,12-15,27H2,1-5H3/t18-,20?,21?,26-/m1/s1
InChIKeyGHQUCJCCTSHEMU-YZCXOALBSA-N
XLogP4.79
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate?
The IUPAC name of [3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate (CID 163581190) is [3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate.
What is the SMILES notation for [3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate?
The canonical SMILES for [3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate is Cc1ccc(OC(=O)N(C)CCN)c(O)c1[C@@]12CCCC(C(C)C)[C@@H](C)C1CCC(=O)C2.
What is the InChIKey of [3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate?
The InChIKey is GHQUCJCCTSHEMU-YZCXOALBSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-16(2)20-7-6-12-26(15-19(29)9-10-21(26)18(20)4)23-17(3)8-11-22(24(23)30)32-25(31)28(5)14-13-27/h8,11,16,18,20-21,30H,6-7,9-10,12-15,27H2,1-5H3/t18-,20?,21?,26-/m1/s1.
What are the key properties of [3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate?
[3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate has a molecular weight of 444.62 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate is sourced from PubChem (CID 163581190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).