4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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

C27H36N8O2 — CID 86279756

IUPAC4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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
SMILESC[C@@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1C[C@@H](C)O
InChIInChI=1S/C27H36N8O2/c1-18-15-34(11-10-33(18)16-19(2)36)21-6-7-23(28-14-21)31-26-29-13-20-12-22-25(37)30-17-27(8-4-3-5-9-27)35(22)24(20)32-26/h6-7,12-14,18-19,36H,3-5,8-11,15-17H2,1-2H3,(H,30,37)(H,28,29,31,32)/t18-,19-/m1/s1
InChIKeyRLSSWKHNBFFPTF-RTBURBONSA-N
MW504.64 g/mol
LogP2.86
Rot. Bonds5

About 4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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

4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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 (PubChem CID 86279756) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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.

Molecular Properties

Compound Name4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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
PubChem CID86279756
Molecular FormulaC27H36N8O2
Molecular Weight504.64 g/mol
Exact Mass504.30
IUPAC Name4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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
SMILESC[C@@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1C[C@@H](C)O
InChIInChI=1S/C27H36N8O2/c1-18-15-34(11-10-33(18)16-19(2)36)21-6-7-23(28-14-21)31-26-29-13-20-12-22-25(37)30-17-27(8-4-3-5-9-27)35(22)24(20)32-26/h6-7,12-14,18-19,36H,3-5,8-11,15-17H2,1-2H3,(H,30,37)(H,28,29,31,32)/t18-,19-/m1/s1
InChIKeyRLSSWKHNBFFPTF-RTBURBONSA-N
XLogP2.86
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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?
The IUPAC name of 4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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 86279756) is 4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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.
What is the SMILES notation for 4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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?
The canonical SMILES for 4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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 is C[C@@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1C[C@@H](C)O.
What is the InChIKey of 4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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?
The InChIKey is RLSSWKHNBFFPTF-RTBURBONSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-18-15-34(11-10-33(18)16-19(2)36)21-6-7-23(28-14-21)31-26-29-13-20-12-22-25(37)30-17-27(8-4-3-5-9-27)35(22)24(20)32-26/h6-7,12-14,18-19,36H,3-5,8-11,15-17H2,1-2H3,(H,30,37)(H,28,29,31,32)/t18-,19-/m1/s1.
What are the key properties of 4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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?
4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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 has a molecular weight of 504.64 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-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 is sourced from PubChem (CID 86279756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).