1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile

C20H29N5O2 — CID 139599699

IUPAC1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CN2CCCN(C(=O)C3CC(C(C)C)=NO3)CC2)cc(C#N)n1C
InChIInChI=1S/C20H29N5O2/c1-14(2)18-11-19(27-22-18)20(26)25-7-5-6-24(8-9-25)13-16-10-17(12-21)23(4)15(16)3/h10,14,19H,5-9,11,13H2,1-4H3
InChIKeyZVAZOMKZVGRTIA-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.04
Rot. Bonds4

About 1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile (PubChem CID 139599699) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile
PubChem CID139599699
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CN2CCCN(C(=O)C3CC(C(C)C)=NO3)CC2)cc(C#N)n1C
InChIInChI=1S/C20H29N5O2/c1-14(2)18-11-19(27-22-18)20(26)25-7-5-6-24(8-9-25)13-16-10-17(12-21)23(4)15(16)3/h10,14,19H,5-9,11,13H2,1-4H3
InChIKeyZVAZOMKZVGRTIA-UHFFFAOYSA-N
XLogP2.04
TPSA73.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile (CID 139599699) is 1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile is Cc1c(CN2CCCN(C(=O)C3CC(C(C)C)=NO3)CC2)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile?
The InChIKey is ZVAZOMKZVGRTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-14(2)18-11-19(27-22-18)20(26)25-7-5-6-24(8-9-25)13-16-10-17(12-21)23(4)15(16)3/h10,14,19H,5-9,11,13H2,1-4H3.
What are the key properties of 1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile has a molecular weight of 371.49 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 139599699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).