6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile

C18H21N5O2 — CID 124805119

IUPAC6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile
SMILESCN(C)CC(=O)N1Cc2cccn2C[C@@H](Oc2ccc(C#N)cn2)C1
InChIInChI=1S/C18H21N5O2/c1-21(2)13-18(24)23-10-15-4-3-7-22(15)11-16(12-23)25-17-6-5-14(8-19)9-20-17/h3-7,9,16H,10-13H2,1-2H3/t16-/m1/s1
InChIKeyKENCVHNEWMHZJC-MRXNPFEDSA-N
MW339.40 g/mol
LogP1.11
Rot. Bonds4

About 6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile

6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile (PubChem CID 124805119) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile
PubChem CID124805119
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile
SMILESCN(C)CC(=O)N1Cc2cccn2C[C@@H](Oc2ccc(C#N)cn2)C1
InChIInChI=1S/C18H21N5O2/c1-21(2)13-18(24)23-10-15-4-3-7-22(15)11-16(12-23)25-17-6-5-14(8-19)9-20-17/h3-7,9,16H,10-13H2,1-2H3/t16-/m1/s1
InChIKeyKENCVHNEWMHZJC-MRXNPFEDSA-N
XLogP1.11
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile (CID 124805119) is 6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile is CN(C)CC(=O)N1Cc2cccn2C[C@@H](Oc2ccc(C#N)cn2)C1.
What is the InChIKey of 6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is KENCVHNEWMHZJC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-21(2)13-18(24)23-10-15-4-3-7-22(15)11-16(12-23)25-17-6-5-14(8-19)9-20-17/h3-7,9,16H,10-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile?
6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 339.40 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4R)-2-[2-(dimethylamino)acetyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 124805119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).