8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

C28H31N5O2 — CID 146828661

IUPAC8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCN1CCC(Cn2c(CC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)nc3ccccc32)CC1
InChIInChI=1S/C28H31N5O2/c1-31-13-9-19(10-14-31)18-33-23-6-3-2-5-22(23)30-27(33)17-26(34)21-8-7-20-15-25-28(35)29-11-4-12-32(25)24(20)16-21/h2-3,5-8,15-16,19H,4,9-14,17-18H2,1H3,(H,29,35)
InChIKeySDOMFRJRWOHIPO-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.89
Rot. Bonds5

About 8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 146828661) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

Compound Name8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
PubChem CID146828661
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCN1CCC(Cn2c(CC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)nc3ccccc32)CC1
InChIInChI=1S/C28H31N5O2/c1-31-13-9-19(10-14-31)18-33-23-6-3-2-5-22(23)30-27(33)17-26(34)21-8-7-20-15-25-28(35)29-11-4-12-32(25)24(20)16-21/h2-3,5-8,15-16,19H,4,9-14,17-18H2,1H3,(H,29,35)
InChIKeySDOMFRJRWOHIPO-UHFFFAOYSA-N
XLogP3.89
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The IUPAC name of 8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (CID 146828661) is 8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.
What is the SMILES notation for 8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The canonical SMILES for 8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is CN1CCC(Cn2c(CC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)nc3ccccc32)CC1.
What is the InChIKey of 8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The InChIKey is SDOMFRJRWOHIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-31-13-9-19(10-14-31)18-33-23-6-3-2-5-22(23)30-27(33)17-26(34)21-8-7-20-15-25-28(35)29-11-4-12-32(25)24(20)16-21/h2-3,5-8,15-16,19H,4,9-14,17-18H2,1H3,(H,29,35).
What are the key properties of 8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 469.59 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 146828661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).