ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H29N5O3 — CID 86892430

IUPACethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2CCCN(c3nc4ccccc4[nH]3)CC2)c1C
InChIInChI=1S/C23H29N5O3/c1-4-31-22(30)21-15(2)20(16(3)24-21)19(29)14-27-10-7-11-28(13-12-27)23-25-17-8-5-6-9-18(17)26-23/h5-6,8-9,24H,4,7,10-14H2,1-3H3,(H,25,26)
InChIKeyBXOICRVPODEJPJ-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.08
Rot. Bonds6

About ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 86892430) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID86892430
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Nameethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2CCCN(c3nc4ccccc4[nH]3)CC2)c1C
InChIInChI=1S/C23H29N5O3/c1-4-31-22(30)21-15(2)20(16(3)24-21)19(29)14-27-10-7-11-28(13-12-27)23-25-17-8-5-6-9-18(17)26-23/h5-6,8-9,24H,4,7,10-14H2,1-3H3,(H,25,26)
InChIKeyBXOICRVPODEJPJ-UHFFFAOYSA-N
XLogP3.08
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 86892430) is ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN2CCCN(c3nc4ccccc4[nH]3)CC2)c1C.
What is the InChIKey of ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is BXOICRVPODEJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-4-31-22(30)21-15(2)20(16(3)24-21)19(29)14-27-10-7-11-28(13-12-27)23-25-17-8-5-6-9-18(17)26-23/h5-6,8-9,24H,4,7,10-14H2,1-3H3,(H,25,26).
What are the key properties of ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 86892430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).