methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate

C17H18N2O2 — CID 53329383

IUPACmethyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate
SMILESCOC(=O)N1C[C@@]2(C)C[C@]23c2cccc4[nH]cc(c24)C[C@@H]13
InChIInChI=1S/C17H18N2O2/c1-16-8-17(16)11-4-3-5-12-14(11)10(7-18-12)6-13(17)19(9-16)15(20)21-2/h3-5,7,13,18H,6,8-9H2,1-2H3/t13-,16-,17-/m1/s1
InChIKeyKSXHBODABYPVMQ-KBRIMQKVSA-N
MW282.34 g/mol
LogP2.82
Rot. Bonds

About methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate

methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate (PubChem CID 53329383) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate
PubChem CID53329383
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Namemethyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate
SMILESCOC(=O)N1C[C@@]2(C)C[C@]23c2cccc4[nH]cc(c24)C[C@@H]13
InChIInChI=1S/C17H18N2O2/c1-16-8-17(16)11-4-3-5-12-14(11)10(7-18-12)6-13(17)19(9-16)15(20)21-2/h3-5,7,13,18H,6,8-9H2,1-2H3/t13-,16-,17-/m1/s1
InChIKeyKSXHBODABYPVMQ-KBRIMQKVSA-N
XLogP2.82
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate?
The IUPAC name of methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate (CID 53329383) is methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate.
What is the SMILES notation for methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate?
The canonical SMILES for methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate is COC(=O)N1C[C@@]2(C)C[C@]23c2cccc4[nH]cc(c24)C[C@@H]13.
What is the InChIKey of methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate?
The InChIKey is KSXHBODABYPVMQ-KBRIMQKVSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-16-8-17(16)11-4-3-5-12-14(11)10(7-18-12)6-13(17)19(9-16)15(20)21-2/h3-5,7,13,18H,6,8-9H2,1-2H3/t13-,16-,17-/m1/s1.
What are the key properties of methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate?
methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate is sourced from PubChem (CID 53329383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).