3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate

C25H35N3O2 — CID 40527436

IUPAC3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate
SMILESCN(C)CCCOC(=O)[C@H]1Cc2ccccc2N(CCCN(C)C)c2ccccc21
InChIInChI=1S/C25H35N3O2/c1-26(2)15-9-17-28-23-13-7-5-11-20(23)19-22(21-12-6-8-14-24(21)28)25(29)30-18-10-16-27(3)4/h5-8,11-14,22H,9-10,15-19H2,1-4H3/t22-/m0/s1
InChIKeySMFYHYHUXFKKTM-QFIPXVFZSA-N
MW409.57 g/mol
LogP3.91
Rot. Bonds9

About 3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate

3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate (PubChem CID 40527436) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate.

Molecular Properties

Compound Name3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate
PubChem CID40527436
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate
SMILESCN(C)CCCOC(=O)[C@H]1Cc2ccccc2N(CCCN(C)C)c2ccccc21
InChIInChI=1S/C25H35N3O2/c1-26(2)15-9-17-28-23-13-7-5-11-20(23)19-22(21-12-6-8-14-24(21)28)25(29)30-18-10-16-27(3)4/h5-8,11-14,22H,9-10,15-19H2,1-4H3/t22-/m0/s1
InChIKeySMFYHYHUXFKKTM-QFIPXVFZSA-N
XLogP3.91
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate?
The IUPAC name of 3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate (CID 40527436) is 3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate.
What is the SMILES notation for 3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate?
The canonical SMILES for 3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate is CN(C)CCCOC(=O)[C@H]1Cc2ccccc2N(CCCN(C)C)c2ccccc21.
What is the InChIKey of 3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate?
The InChIKey is SMFYHYHUXFKKTM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-26(2)15-9-17-28-23-13-7-5-11-20(23)19-22(21-12-6-8-14-24(21)28)25(29)30-18-10-16-27(3)4/h5-8,11-14,22H,9-10,15-19H2,1-4H3/t22-/m0/s1.
What are the key properties of 3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate?
3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate has a molecular weight of 409.57 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate is sourced from PubChem (CID 40527436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).