methyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate

C29H34N2O4 — CID 57242829

IUPACmethyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)CC(N(Cc1ccccc1)C[C@H](O)COc1ccccc1)CCC2
InChIInChI=1S/C29H34N2O4/c1-34-29(33)30-25-16-15-23-11-8-12-26(18-24(23)17-25)31(19-22-9-4-2-5-10-22)20-27(32)21-35-28-13-6-3-7-14-28/h2-7,9-10,13-17,26-27,32H,8,11-12,18-21H2,1H3,(H,30,33)/t26?,27-/m0/s1
InChIKeyWQRMUSGSEFEZBE-GEVKEYJPSA-N
MW474.60 g/mol
LogP5.05
Rot. Bonds9

About methyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate

methyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate (PubChem CID 57242829) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is methyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate
PubChem CID57242829
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Namemethyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)CC(N(Cc1ccccc1)C[C@H](O)COc1ccccc1)CCC2
InChIInChI=1S/C29H34N2O4/c1-34-29(33)30-25-16-15-23-11-8-12-26(18-24(23)17-25)31(19-22-9-4-2-5-10-22)20-27(32)21-35-28-13-6-3-7-14-28/h2-7,9-10,13-17,26-27,32H,8,11-12,18-21H2,1H3,(H,30,33)/t26?,27-/m0/s1
InChIKeyWQRMUSGSEFEZBE-GEVKEYJPSA-N
XLogP5.05
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate?
The IUPAC name of methyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate (CID 57242829) is methyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate.
What is the SMILES notation for methyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate?
The canonical SMILES for methyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate is COC(=O)Nc1ccc2c(c1)CC(N(Cc1ccccc1)C[C@H](O)COc1ccccc1)CCC2.
What is the InChIKey of methyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate?
The InChIKey is WQRMUSGSEFEZBE-GEVKEYJPSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-34-29(33)30-25-16-15-23-11-8-12-26(18-24(23)17-25)31(19-22-9-4-2-5-10-22)20-27(32)21-35-28-13-6-3-7-14-28/h2-7,9-10,13-17,26-27,32H,8,11-12,18-21H2,1H3,(H,30,33)/t26?,27-/m0/s1.
What are the key properties of methyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate?
methyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate has a molecular weight of 474.60 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate is sourced from PubChem (CID 57242829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).