4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one

C28H44N8O — CID 118459800

IUPAC4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
SMILESCCN(CC)C1CCN(C2CCC(Nc3ncc4c(n3)N3C(C=C4)C(=O)NCC34CCCCC4)NC2)C1
InChIInChI=1S/C28H44N8O/c1-3-34(4-2)22-12-15-35(18-22)21-9-11-24(29-17-21)32-27-30-16-20-8-10-23-26(37)31-19-28(13-6-5-7-14-28)36(23)25(20)33-27/h8,10,16,21-24,29H,3-7,9,11-15,17-19H2,1-2H3,(H,31,37)(H,30,32,33)
InChIKeyKXPMQESEADLIND-UHFFFAOYSA-N
MW508.72 g/mol
LogP2.42
Rot. Bonds6

About 4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one

4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one (PubChem CID 118459800) has the molecular formula C28H44N8O and a molecular weight of 508.72 g/mol. Its IUPAC name is 4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one.

Molecular Properties

Compound Name4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
PubChem CID118459800
Molecular FormulaC28H44N8O
Molecular Weight508.72 g/mol
Exact Mass508.36
IUPAC Name4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
SMILESCCN(CC)C1CCN(C2CCC(Nc3ncc4c(n3)N3C(C=C4)C(=O)NCC34CCCCC4)NC2)C1
InChIInChI=1S/C28H44N8O/c1-3-34(4-2)22-12-15-35(18-22)21-9-11-24(29-17-21)32-27-30-16-20-8-10-23-26(37)31-19-28(13-6-5-7-14-28)36(23)25(20)33-27/h8,10,16,21-24,29H,3-7,9,11-15,17-19H2,1-2H3,(H,31,37)(H,30,32,33)
InChIKeyKXPMQESEADLIND-UHFFFAOYSA-N
XLogP2.42
TPSA88.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.72
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one?
The IUPAC name of 4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one (CID 118459800) is 4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one.
What is the SMILES notation for 4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one?
The canonical SMILES for 4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one is CCN(CC)C1CCN(C2CCC(Nc3ncc4c(n3)N3C(C=C4)C(=O)NCC34CCCCC4)NC2)C1.
What is the InChIKey of 4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one?
The InChIKey is KXPMQESEADLIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N8O/c1-3-34(4-2)22-12-15-35(18-22)21-9-11-24(29-17-21)32-27-30-16-20-8-10-23-26(37)31-19-28(13-6-5-7-14-28)36(23)25(20)33-27/h8,10,16,21-24,29H,3-7,9,11-15,17-19H2,1-2H3,(H,31,37)(H,30,32,33).
What are the key properties of 4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one?
4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one has a molecular weight of 508.72 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one is sourced from PubChem (CID 118459800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).