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

C23H30N2O3 — CID 57175475

IUPAC9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)CC(C[C@H](O)COc1ccccc1)CCC2N
InChIInChI=1S/C23H30N2O3/c1-25(2)23(27)17-9-10-21-18(14-17)12-16(8-11-22(21)24)13-19(26)15-28-20-6-4-3-5-7-20/h3-7,9-10,14,16,19,22,26H,8,11-13,15,24H2,1-2H3/t16?,19-,22?/m0/s1
InChIKeyOXPSHMOOAASTAU-UEUGHCDMSA-N
MW382.50 g/mol
LogP3.17
Rot. Bonds6

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

9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide (PubChem CID 57175475) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide.

Molecular Properties

Compound Name9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide
PubChem CID57175475
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)CC(C[C@H](O)COc1ccccc1)CCC2N
InChIInChI=1S/C23H30N2O3/c1-25(2)23(27)17-9-10-21-18(14-17)12-16(8-11-22(21)24)13-19(26)15-28-20-6-4-3-5-7-20/h3-7,9-10,14,16,19,22,26H,8,11-13,15,24H2,1-2H3/t16?,19-,22?/m0/s1
InChIKeyOXPSHMOOAASTAU-UEUGHCDMSA-N
XLogP3.17
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide?
The IUPAC name of 9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide (CID 57175475) is 9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide.
What is the SMILES notation for 9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide?
The canonical SMILES for 9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide is CN(C)C(=O)c1ccc2c(c1)CC(C[C@H](O)COc1ccccc1)CCC2N.
What is the InChIKey of 9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide?
The InChIKey is OXPSHMOOAASTAU-UEUGHCDMSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-25(2)23(27)17-9-10-21-18(14-17)12-16(8-11-22(21)24)13-19(26)15-28-20-6-4-3-5-7-20/h3-7,9-10,14,16,19,22,26H,8,11-13,15,24H2,1-2H3/t16?,19-,22?/m0/s1.
What are the key properties of 9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide?
9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide has a molecular weight of 382.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide is sourced from PubChem (CID 57175475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).