(3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C23H32N4O2 — CID 134152994

IUPAC(3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(CCOC(C)(C)C)c2ccccc2[C@H](C)N1C(=O)Nc1cccnc1
InChIInChI=1S/C23H32N4O2/c1-17-16-26(13-14-29-23(3,4)5)21-11-7-6-10-20(21)18(2)27(17)22(28)25-19-9-8-12-24-15-19/h6-12,15,17-18H,13-14,16H2,1-5H3,(H,25,28)/t17-,18+/m1/s1
InChIKeyLRHFNYNDZQNRCS-MSOLQXFVSA-N
MW396.54 g/mol
LogP4.70
Rot. Bonds4

About (3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 134152994) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID134152994
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name(3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(CCOC(C)(C)C)c2ccccc2[C@H](C)N1C(=O)Nc1cccnc1
InChIInChI=1S/C23H32N4O2/c1-17-16-26(13-14-29-23(3,4)5)21-11-7-6-10-20(21)18(2)27(17)22(28)25-19-9-8-12-24-15-19/h6-12,15,17-18H,13-14,16H2,1-5H3,(H,25,28)/t17-,18+/m1/s1
InChIKeyLRHFNYNDZQNRCS-MSOLQXFVSA-N
XLogP4.70
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 134152994) is (3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is C[C@@H]1CN(CCOC(C)(C)C)c2ccccc2[C@H](C)N1C(=O)Nc1cccnc1.
What is the InChIKey of (3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is LRHFNYNDZQNRCS-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17-16-26(13-14-29-23(3,4)5)21-11-7-6-10-20(21)18(2)27(17)22(28)25-19-9-8-12-24-15-19/h6-12,15,17-18H,13-14,16H2,1-5H3,(H,25,28)/t17-,18+/m1/s1.
What are the key properties of (3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 134152994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).