5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile

C14H20N4O2 — CID 74234065

IUPAC5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile
SMILESCCCN1CCN(C(=O)c2cc(C#N)c[nH]2)CC(O)C1
InChIInChI=1S/C14H20N4O2/c1-2-3-17-4-5-18(10-12(19)9-17)14(20)13-6-11(7-15)8-16-13/h6,8,12,16,19H,2-5,9-10H2,1H3
InChIKeyITVGAJLNBKNIRM-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.42
Rot. Bonds3

About 5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile

5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile (PubChem CID 74234065) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile
PubChem CID74234065
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile
SMILESCCCN1CCN(C(=O)c2cc(C#N)c[nH]2)CC(O)C1
InChIInChI=1S/C14H20N4O2/c1-2-3-17-4-5-18(10-12(19)9-17)14(20)13-6-11(7-15)8-16-13/h6,8,12,16,19H,2-5,9-10H2,1H3
InChIKeyITVGAJLNBKNIRM-UHFFFAOYSA-N
XLogP0.42
TPSA83.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 125170629
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile
CID 71861409
(4-amino-1H-pyrrol-2-yl)-(4-propylpiperazin-1-yl)methanone
CID 43642134
5-[(3S)-3-piperidin-1-ylpyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 125130874
5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 96570569
5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 71856507
5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile
CID 124608338
5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 126439587
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-1H-pyrrole-3-carbonitrile
CID 127403442
5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 122138010
5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 124610984
N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165421605

Frequently Asked Questions

What is the IUPAC name of 5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile (CID 74234065) is 5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile is CCCN1CCN(C(=O)c2cc(C#N)c[nH]2)CC(O)C1.
What is the InChIKey of 5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is ITVGAJLNBKNIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-2-3-17-4-5-18(10-12(19)9-17)14(20)13-6-11(7-15)8-16-13/h6,8,12,16,19H,2-5,9-10H2,1H3.
What are the key properties of 5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile?
5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 74234065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).