(3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine

C21H28N4 — CID 124854518

IUPAC(3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine
SMILESC[C@H]1CN(C)c2ccccc2N(Cc2ccc(N3CCCC3)nc2)C1
InChIInChI=1S/C21H28N4/c1-17-14-23(2)19-7-3-4-8-20(19)25(15-17)16-18-9-10-21(22-13-18)24-11-5-6-12-24/h3-4,7-10,13,17H,5-6,11-12,14-16H2,1-2H3/t17-/m0/s1
InChIKeyXNATWFAMOBEULD-KRWDZBQOSA-N
MW336.48 g/mol
LogP3.77
Rot. Bonds3

About (3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine

(3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine (PubChem CID 124854518) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is (3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine.

Molecular Properties

Compound Name(3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine
PubChem CID124854518
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name(3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine
SMILESC[C@H]1CN(C)c2ccccc2N(Cc2ccc(N3CCCC3)nc2)C1
InChIInChI=1S/C21H28N4/c1-17-14-23(2)19-7-3-4-8-20(19)25(15-17)16-18-9-10-21(22-13-18)24-11-5-6-12-24/h3-4,7-10,13,17H,5-6,11-12,14-16H2,1-2H3/t17-/m0/s1
InChIKeyXNATWFAMOBEULD-KRWDZBQOSA-N
XLogP3.77
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine?
The IUPAC name of (3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine (CID 124854518) is (3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine.
What is the SMILES notation for (3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine?
The canonical SMILES for (3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine is C[C@H]1CN(C)c2ccccc2N(Cc2ccc(N3CCCC3)nc2)C1.
What is the InChIKey of (3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine?
The InChIKey is XNATWFAMOBEULD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4/c1-17-14-23(2)19-7-3-4-8-20(19)25(15-17)16-18-9-10-21(22-13-18)24-11-5-6-12-24/h3-4,7-10,13,17H,5-6,11-12,14-16H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine?
(3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine has a molecular weight of 336.48 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine is sourced from PubChem (CID 124854518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).