azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone

C26H39N3O — CID 45244406

IUPACazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone
SMILESO=C(C1CCCN(C2CCN(C3Cc4ccccc4C3)CC2)C1)N1CCCCCC1
InChIInChI=1S/C26H39N3O/c30-26(28-13-5-1-2-6-14-28)23-10-7-15-29(20-23)24-11-16-27(17-12-24)25-18-21-8-3-4-9-22(21)19-25/h3-4,8-9,23-25H,1-2,5-7,10-20H2
InChIKeyIOCXSNIZVMPXIC-UHFFFAOYSA-N
MW409.62 g/mol
LogP3.73
Rot. Bonds3

About azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone

azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone (PubChem CID 45244406) has the molecular formula C26H39N3O and a molecular weight of 409.62 g/mol. Its IUPAC name is azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone
PubChem CID45244406
Molecular FormulaC26H39N3O
Molecular Weight409.62 g/mol
Exact Mass409.31
IUPAC Nameazepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone
SMILESO=C(C1CCCN(C2CCN(C3Cc4ccccc4C3)CC2)C1)N1CCCCCC1
InChIInChI=1S/C26H39N3O/c30-26(28-13-5-1-2-6-14-28)23-10-7-15-29(20-23)24-11-16-27(17-12-24)25-18-21-8-3-4-9-22(21)19-25/h3-4,8-9,23-25H,1-2,5-7,10-20H2
InChIKeyIOCXSNIZVMPXIC-UHFFFAOYSA-N
XLogP3.73
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone (CID 45244406) is azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone is O=C(C1CCCN(C2CCN(C3Cc4ccccc4C3)CC2)C1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone?
The InChIKey is IOCXSNIZVMPXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O/c30-26(28-13-5-1-2-6-14-28)23-10-7-15-29(20-23)24-11-16-27(17-12-24)25-18-21-8-3-4-9-22(21)19-25/h3-4,8-9,23-25H,1-2,5-7,10-20H2.
What are the key properties of azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone?
azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone has a molecular weight of 409.62 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone is sourced from PubChem (CID 45244406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).