[5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate

C24H28N4O3 — CID 7005423

IUPAC[5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cn(C[C@@H]2CCCO2)c2nc(C(C)C)n3c4ccccc4nc3c12
InChIInChI=1S/C24H28N4O3/c1-14(2)21-26-22-20(23-25-17-9-5-6-10-18(17)28(21)23)19(31-24(29)15(3)4)13-27(22)12-16-8-7-11-30-16/h5-6,9-10,13-16H,7-8,11-12H2,1-4H3/t16-/m0/s1
InChIKeyTUOGQXZKTUSWSL-INIZCTEOSA-N
MW420.51 g/mol
LogP4.70
Rot. Bonds5

About [5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate

[5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate (PubChem CID 7005423) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is [5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate
PubChem CID7005423
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name[5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cn(C[C@@H]2CCCO2)c2nc(C(C)C)n3c4ccccc4nc3c12
InChIInChI=1S/C24H28N4O3/c1-14(2)21-26-22-20(23-25-17-9-5-6-10-18(17)28(21)23)19(31-24(29)15(3)4)13-27(22)12-16-8-7-11-30-16/h5-6,9-10,13-16H,7-8,11-12H2,1-4H3/t16-/m0/s1
InChIKeyTUOGQXZKTUSWSL-INIZCTEOSA-N
XLogP4.70
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate?
The IUPAC name of [5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate (CID 7005423) is [5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate.
What is the SMILES notation for [5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate?
The canonical SMILES for [5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate is CC(C)C(=O)Oc1cn(C[C@@H]2CCCO2)c2nc(C(C)C)n3c4ccccc4nc3c12.
What is the InChIKey of [5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate?
The InChIKey is TUOGQXZKTUSWSL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-14(2)21-26-22-20(23-25-17-9-5-6-10-18(17)28(21)23)19(31-24(29)15(3)4)13-27(22)12-16-8-7-11-30-16/h5-6,9-10,13-16H,7-8,11-12H2,1-4H3/t16-/m0/s1.
What are the key properties of [5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate?
[5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate has a molecular weight of 420.51 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2S)-oxolan-2-yl]methyl]-8-propan-2-yl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 2-methylpropanoate is sourced from PubChem (CID 7005423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).