(3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene

C16H22N4 — CID 11997659

IUPAC(3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene
SMILESC[C@@H]1CNC[C@H]2Cc3cc4c(nc3N21)CN(C1CC1)C4
InChIInChI=1S/C16H22N4/c1-10-6-17-7-14-5-11-4-12-8-19(13-2-3-13)9-15(12)18-16(11)20(10)14/h4,10,13-14,17H,2-3,5-9H2,1H3/t10-,14-/m1/s1
InChIKeyLBKLMHTUDJIDKP-QMTHXVAHSA-N
MW270.38 g/mol
LogP1.28
Rot. Bonds1

About (3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene

(3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene (PubChem CID 11997659) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is (3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene.

Molecular Properties

Compound Name(3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene
PubChem CID11997659
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name(3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene
SMILESC[C@@H]1CNC[C@H]2Cc3cc4c(nc3N21)CN(C1CC1)C4
InChIInChI=1S/C16H22N4/c1-10-6-17-7-14-5-11-4-12-8-19(13-2-3-13)9-15(12)18-16(11)20(10)14/h4,10,13-14,17H,2-3,5-9H2,1H3/t10-,14-/m1/s1
InChIKeyLBKLMHTUDJIDKP-QMTHXVAHSA-N
XLogP1.28
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene?
The IUPAC name of (3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene (CID 11997659) is (3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene.
What is the SMILES notation for (3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene?
The canonical SMILES for (3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene is C[C@@H]1CNC[C@H]2Cc3cc4c(nc3N21)CN(C1CC1)C4.
What is the InChIKey of (3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene?
The InChIKey is LBKLMHTUDJIDKP-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H22N4/c1-10-6-17-7-14-5-11-4-12-8-19(13-2-3-13)9-15(12)18-16(11)20(10)14/h4,10,13-14,17H,2-3,5-9H2,1H3/t10-,14-/m1/s1.
What are the key properties of (3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene?
(3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene has a molecular weight of 270.38 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-13-cyclopropyl-3-methyl-2,5,13,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene is sourced from PubChem (CID 11997659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).