6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one

C26H42N4O3 — CID 157018108

IUPAC6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
SMILESCCc1oc(C(=O)N2CCCCN3CCCCC3CC(=O)NCCC2)cc1CN1CCCC1
InChIInChI=1S/C26H42N4O3/c1-2-23-21(20-28-12-5-6-13-28)18-24(33-23)26(32)30-16-8-7-15-29-14-4-3-10-22(29)19-25(31)27-11-9-17-30/h18,22H,2-17,19-20H2,1H3,(H,27,31)
InChIKeyAAOGNQBPKJQLRC-UHFFFAOYSA-N
MW458.65 g/mol
LogP3.42
Rot. Bonds4

About 6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one

6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one (PubChem CID 157018108) has the molecular formula C26H42N4O3 and a molecular weight of 458.65 g/mol. Its IUPAC name is 6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one.

Molecular Properties

Compound Name6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
PubChem CID157018108
Molecular FormulaC26H42N4O3
Molecular Weight458.65 g/mol
Exact Mass458.33
IUPAC Name6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
SMILESCCc1oc(C(=O)N2CCCCN3CCCCC3CC(=O)NCCC2)cc1CN1CCCC1
InChIInChI=1S/C26H42N4O3/c1-2-23-21(20-28-12-5-6-13-28)18-24(33-23)26(32)30-16-8-7-15-29-14-4-3-10-22(29)19-25(31)27-11-9-17-30/h18,22H,2-17,19-20H2,1H3,(H,27,31)
InChIKeyAAOGNQBPKJQLRC-UHFFFAOYSA-N
XLogP3.42
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one with MolForge

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Related Compounds

5-ethyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 1093415
[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone
CID 97436355
[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 131937745
6-(1H-pyrrole-3-carbonyl)-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157020363
(3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride
CID 171339464
5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157013855
5-(1-methylimidazole-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157018929
3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one
CID 565959
5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157016289
5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]furan-2-carboxamide
CID 126445682
2-[4-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3-methyl-2-oxopiperazin-1-yl]acetic acid
CID 46982771
1'-[5-ethyl-4-(morpholin-4-ylmethyl)furan-2-carbonyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46952520

Frequently Asked Questions

What is the IUPAC name of 6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one?
The IUPAC name of 6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one (CID 157018108) is 6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one.
What is the SMILES notation for 6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one?
The canonical SMILES for 6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one is CCc1oc(C(=O)N2CCCCN3CCCCC3CC(=O)NCCC2)cc1CN1CCCC1.
What is the InChIKey of 6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one?
The InChIKey is AAOGNQBPKJQLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O3/c1-2-23-21(20-28-12-5-6-13-28)18-24(33-23)26(32)30-16-8-7-15-29-14-4-3-10-22(29)19-25(31)27-11-9-17-30/h18,22H,2-17,19-20H2,1H3,(H,27,31).
What are the key properties of 6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one?
6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one has a molecular weight of 458.65 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one is sourced from PubChem (CID 157018108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).