11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C24H31N5O3 — CID 98132450

IUPAC11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(=O)N1CCc2nc3cc(C4CCN(C(=O)[C@H]5CC56CCC6)CC4)[nH]n3c(=O)c2C1
InChIInChI=1S/C24H31N5O3/c1-2-21(30)28-11-6-18-16(14-28)22(31)29-20(25-18)12-19(26-29)15-4-9-27(10-5-15)23(32)17-13-24(17)7-3-8-24/h12,15,17,26H,2-11,13-14H2,1H3/t17-/m1/s1
InChIKeyVZWWWTCEBFGQJJ-QGZVFWFLSA-N
MW437.54 g/mol
LogP2.21
Rot. Bonds3

About 11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98132450) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID98132450
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(=O)N1CCc2nc3cc(C4CCN(C(=O)[C@H]5CC56CCC6)CC4)[nH]n3c(=O)c2C1
InChIInChI=1S/C24H31N5O3/c1-2-21(30)28-11-6-18-16(14-28)22(31)29-20(25-18)12-19(26-29)15-4-9-27(10-5-15)23(32)17-13-24(17)7-3-8-24/h12,15,17,26H,2-11,13-14H2,1H3/t17-/m1/s1
InChIKeyVZWWWTCEBFGQJJ-QGZVFWFLSA-N
XLogP2.21
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98132450) is 11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)[C@H]5CC56CCC6)CC4)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is VZWWWTCEBFGQJJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-2-21(30)28-11-6-18-16(14-28)22(31)29-20(25-18)12-19(26-29)15-4-9-27(10-5-15)23(32)17-13-24(17)7-3-8-24/h12,15,17,26H,2-11,13-14H2,1H3/t17-/m1/s1.
What are the key properties of 11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 437.54 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-propanoyl-5-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 98132450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).