azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone

C27H37N3O2 — CID 78871336

IUPACazepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C27H37N3O2/c1-20-19-25(22(3)30(20)21(2)23-11-7-6-8-12-23)27(32)29-17-13-24(14-18-29)26(31)28-15-9-4-5-10-16-28/h6-8,11-12,19,21,24H,4-5,9-10,13-18H2,1-3H3
InChIKeyBQZCJFAKUWBLMM-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.97
Rot. Bonds4

About azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone (PubChem CID 78871336) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone
PubChem CID78871336
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Nameazepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C27H37N3O2/c1-20-19-25(22(3)30(20)21(2)23-11-7-6-8-12-23)27(32)29-17-13-24(14-18-29)26(31)28-15-9-4-5-10-16-28/h6-8,11-12,19,21,24H,4-5,9-10,13-18H2,1-3H3
InChIKeyBQZCJFAKUWBLMM-UHFFFAOYSA-N
XLogP4.97
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

(3R)-1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124695003
[4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
CID 119518607
[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone
CID 94097550
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544565
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
CID 119636911
2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78870638
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646046
[1-(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286856
1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one
CID 95589832
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112819732
[1-(2-methylbenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70845735
(3R)-1-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 124682210

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone (CID 78871336) is azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone is Cc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c(C)n1C(C)c1ccccc1.
What is the InChIKey of azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone?
The InChIKey is BQZCJFAKUWBLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-20-19-25(22(3)30(20)21(2)23-11-7-6-8-12-23)27(32)29-17-13-24(14-18-29)26(31)28-15-9-4-5-10-16-28/h6-8,11-12,19,21,24H,4-5,9-10,13-18H2,1-3H3.
What are the key properties of azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone has a molecular weight of 435.61 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 78871336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).