(2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine

C15H21N5O — CID 25027025

IUPAC(2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine
SMILESCCOCc1nc2c(N)nc3c4c2n1[C@@H](C)CN4CCC3
InChIInChI=1S/C15H21N5O/c1-3-21-8-11-18-12-14-13-10(17-15(12)16)5-4-6-19(13)7-9(2)20(11)14/h9H,3-8H2,1-2H3,(H2,16,17)/t9-/m0/s1
InChIKeyYFJKXMVLVBNYLD-VIFPVBQESA-N
MW287.37 g/mol
LogP1.88
Rot. Bonds3

About (2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine

(2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine (PubChem CID 25027025) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is (2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine.

Molecular Properties

Compound Name(2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine
PubChem CID25027025
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name(2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine
SMILESCCOCc1nc2c(N)nc3c4c2n1[C@@H](C)CN4CCC3
InChIInChI=1S/C15H21N5O/c1-3-21-8-11-18-12-14-13-10(17-15(12)16)5-4-6-19(13)7-9(2)20(11)14/h9H,3-8H2,1-2H3,(H2,16,17)/t9-/m0/s1
InChIKeyYFJKXMVLVBNYLD-VIFPVBQESA-N
XLogP1.88
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine?
The IUPAC name of (2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine (CID 25027025) is (2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine.
What is the SMILES notation for (2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine?
The canonical SMILES for (2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine is CCOCc1nc2c(N)nc3c4c2n1[C@@H](C)CN4CCC3.
What is the InChIKey of (2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine?
The InChIKey is YFJKXMVLVBNYLD-VIFPVBQESA-N. The full InChI is InChI=1S/C15H21N5O/c1-3-21-8-11-18-12-14-13-10(17-15(12)16)5-4-6-19(13)7-9(2)20(11)14/h9H,3-8H2,1-2H3,(H2,16,17)/t9-/m0/s1.
What are the key properties of (2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine?
(2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine has a molecular weight of 287.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-13-(ethoxymethyl)-2-methyl-1,4,9,12-tetrazatetracyclo[6.5.2.04,15.011,14]pentadeca-8(15),9,11(14),12-tetraen-10-amine is sourced from PubChem (CID 25027025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).