6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine

C22H25N3 — CID 162657175

IUPAC6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine
SMILESCCc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1ccccc1N2
InChIInChI=1S/C22H25N3/c1-4-16-9-10-19-18(14-16)22(17-11-12-25(3)15(2)13-17)24-21-8-6-5-7-20(21)23-19/h5-10,13-15,23H,4,11-12H2,1-3H3/t15-/m0/s1
InChIKeyYVZHKKQVYYSSEE-HNNXBMFYSA-N
MW331.46 g/mol
LogP5.08
Rot. Bonds2

About 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine

6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine (PubChem CID 162657175) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine
PubChem CID162657175
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine
SMILESCCc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1ccccc1N2
InChIInChI=1S/C22H25N3/c1-4-16-9-10-19-18(14-16)22(17-11-12-25(3)15(2)13-17)24-21-8-6-5-7-20(21)23-19/h5-10,13-15,23H,4,11-12H2,1-3H3/t15-/m0/s1
InChIKeyYVZHKKQVYYSSEE-HNNXBMFYSA-N
XLogP5.08
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine (CID 162657175) is 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine is CCc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1ccccc1N2.
What is the InChIKey of 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is YVZHKKQVYYSSEE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3/c1-4-16-9-10-19-18(14-16)22(17-11-12-25(3)15(2)13-17)24-21-8-6-5-7-20(21)23-19/h5-10,13-15,23H,4,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine?
6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 331.46 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 162657175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).