(3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C16H20N4O2 — CID 68598126

IUPAC(3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESNC1CCC(C[C@@H]2Cn3c(=O)ccc4ncc(=O)n2c43)CC1
InChIInChI=1S/C16H20N4O2/c17-11-3-1-10(2-4-11)7-12-9-19-14(21)6-5-13-16(19)20(12)15(22)8-18-13/h5-6,8,10-12H,1-4,7,9,17H2/t10?,11?,12-/m1/s1
InChIKeyYFTJGZCUDNUDCF-HTAVTVPLSA-N
MW300.36 g/mol
LogP1.02
Rot. Bonds2

About (3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

(3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 68598126) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name(3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID68598126
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESNC1CCC(C[C@@H]2Cn3c(=O)ccc4ncc(=O)n2c43)CC1
InChIInChI=1S/C16H20N4O2/c17-11-3-1-10(2-4-11)7-12-9-19-14(21)6-5-13-16(19)20(12)15(22)8-18-13/h5-6,8,10-12H,1-4,7,9,17H2/t10?,11?,12-/m1/s1
InChIKeyYFTJGZCUDNUDCF-HTAVTVPLSA-N
XLogP1.02
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of (3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 68598126) is (3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for (3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for (3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is NC1CCC(C[C@@H]2Cn3c(=O)ccc4ncc(=O)n2c43)CC1.
What is the InChIKey of (3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is YFTJGZCUDNUDCF-HTAVTVPLSA-N. The full InChI is InChI=1S/C16H20N4O2/c17-11-3-1-10(2-4-11)7-12-9-19-14(21)6-5-13-16(19)20(12)15(22)8-18-13/h5-6,8,10-12H,1-4,7,9,17H2/t10?,11?,12-/m1/s1.
What are the key properties of (3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
(3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 300.36 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 68598126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).