4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one

C32H47N9O — CID 86267632

IUPAC4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one
SMILESCCN(CC)C1CCN(C2CCN(c3ccc(Nc4ncc5c(n4)N4C(C5)C(=O)NCC45CCCCC5)nc3)CC2)C1
InChIInChI=1S/C32H47N9O/c1-3-38(4-2)26-12-17-40(21-26)24-10-15-39(16-11-24)25-8-9-28(33-20-25)36-31-34-19-23-18-27-30(42)35-22-32(13-6-5-7-14-32)41(27)29(23)37-31/h8-9,19-20,24,26-27H,3-7,10-18,21-22H2,1-2H3,(H,35,42)(H,33,34,36,37)
InChIKeySTBZDXWSKPSKRF-UHFFFAOYSA-N
MW573.79 g/mol
LogP3.56
Rot. Bonds7

About 4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one

4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one (PubChem CID 86267632) has the molecular formula C32H47N9O and a molecular weight of 573.79 g/mol. Its IUPAC name is 4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one.

Molecular Properties

Compound Name4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one
PubChem CID86267632
Molecular FormulaC32H47N9O
Molecular Weight573.79 g/mol
Exact Mass573.39
IUPAC Name4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one
SMILESCCN(CC)C1CCN(C2CCN(c3ccc(Nc4ncc5c(n4)N4C(C5)C(=O)NCC45CCCCC5)nc3)CC2)C1
InChIInChI=1S/C32H47N9O/c1-3-38(4-2)26-12-17-40(21-26)24-10-15-39(16-11-24)25-8-9-28(33-20-25)36-31-34-19-23-18-27-30(42)35-22-32(13-6-5-7-14-32)41(27)29(23)37-31/h8-9,19-20,24,26-27H,3-7,10-18,21-22H2,1-2H3,(H,35,42)(H,33,34,36,37)
InChIKeySTBZDXWSKPSKRF-UHFFFAOYSA-N
XLogP3.56
TPSA92.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.79
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one with MolForge

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Related Compounds

4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304865
4-[[5-(4-piperidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
CID 118459702
4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one
CID 86270452
4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8-one
CID 123476117
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
4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
CID 118459722
4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one
CID 118462048
13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione
CID 161313611
N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[2,3-dihydro-1H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine
CID 138616065
8-cyclopentyl-N-[5-[4-(diethylamino)piperidin-1-yl]-2-pyridinyl]-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300132
4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
CID 123698174
4-[[5-[(3R)-3-methyl-4-propylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 144708289

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one?
The IUPAC name of 4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one (CID 86267632) is 4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one.
What is the SMILES notation for 4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one?
The canonical SMILES for 4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one is CCN(CC)C1CCN(C2CCN(c3ccc(Nc4ncc5c(n4)N4C(C5)C(=O)NCC45CCCCC5)nc3)CC2)C1.
What is the InChIKey of 4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one?
The InChIKey is STBZDXWSKPSKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N9O/c1-3-38(4-2)26-12-17-40(21-26)24-10-15-39(16-11-24)25-8-9-28(33-20-25)36-31-34-19-23-18-27-30(42)35-22-32(13-6-5-7-14-32)41(27)29(23)37-31/h8-9,19-20,24,26-27H,3-7,10-18,21-22H2,1-2H3,(H,35,42)(H,33,34,36,37).
What are the key properties of 4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one?
4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one has a molecular weight of 573.79 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one is sourced from PubChem (CID 86267632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).