methyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate

C31H38N2O6 — CID 57304104

IUPACmethyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(N)C(NC[C@H](O)COc1ccccc1)CC(C[C@H](O)COc1ccccc1)C2
InChIInChI=1S/C31H38N2O6/c1-37-31(36)23-13-12-22-14-21(15-24(34)19-38-26-8-4-2-5-9-26)16-29(30(32)28(22)17-23)33-18-25(35)20-39-27-10-6-3-7-11-27/h2-13,17,21,24-25,29-30,33-35H,14-16,18-20,32H2,1H3/t21?,24-,25-,29?,30?/m0/s1
InChIKeyVRTXVOXLHUPWBG-KRQHSRETSA-N
MW534.65 g/mol
LogP3.26
Rot. Bonds12

About methyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate

methyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate (PubChem CID 57304104) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is methyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate
PubChem CID57304104
Molecular FormulaC31H38N2O6
Molecular Weight534.65 g/mol
Exact Mass534.27
IUPAC Namemethyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(N)C(NC[C@H](O)COc1ccccc1)CC(C[C@H](O)COc1ccccc1)C2
InChIInChI=1S/C31H38N2O6/c1-37-31(36)23-13-12-22-14-21(15-24(34)19-38-26-8-4-2-5-9-26)16-29(30(32)28(22)17-23)33-18-25(35)20-39-27-10-6-3-7-11-27/h2-13,17,21,24-25,29-30,33-35H,14-16,18-20,32H2,1H3/t21?,24-,25-,29?,30?/m0/s1
InChIKeyVRTXVOXLHUPWBG-KRQHSRETSA-N
XLogP3.26
TPSA123.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate?
The IUPAC name of methyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate (CID 57304104) is methyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate.
What is the SMILES notation for methyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate?
The canonical SMILES for methyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate is COC(=O)c1ccc2c(c1)C(N)C(NC[C@H](O)COc1ccccc1)CC(C[C@H](O)COc1ccccc1)C2.
What is the InChIKey of methyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate?
The InChIKey is VRTXVOXLHUPWBG-KRQHSRETSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-37-31(36)23-13-12-22-14-21(15-24(34)19-38-26-8-4-2-5-9-26)16-29(30(32)28(22)17-23)33-18-25(35)20-39-27-10-6-3-7-11-27/h2-13,17,21,24-25,29-30,33-35H,14-16,18-20,32H2,1H3/t21?,24-,25-,29?,30?/m0/s1.
What are the key properties of methyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate?
methyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate has a molecular weight of 534.65 g/mol, XLogP of 3.26, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-8-[(2S)-2-hydroxy-3-phenoxypropyl]-6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate is sourced from PubChem (CID 57304104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).