(2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C16H20N4O2 — CID 68596242

IUPAC(2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESNC[C@@H]1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)C1
InChIInChI=1S/C16H20N4O2/c17-7-11-5-6-18(8-11)9-13-10-19-14(21)3-1-12-2-4-15(22)20(13)16(12)19/h1-4,11,13H,5-10,17H2/t11-,13+/m0/s1
InChIKeyJBDORNORPHNOBK-WCQYABFASA-N
MW300.36 g/mol
LogP-0.00
Rot. Bonds3

About (2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

(2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 68596242) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name(2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID68596242
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESNC[C@@H]1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)C1
InChIInChI=1S/C16H20N4O2/c17-7-11-5-6-18(8-11)9-13-10-19-14(21)3-1-12-2-4-15(22)20(13)16(12)19/h1-4,11,13H,5-10,17H2/t11-,13+/m0/s1
InChIKeyJBDORNORPHNOBK-WCQYABFASA-N
XLogP-0.00
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of (2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 68596242) is (2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for (2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for (2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is NC[C@@H]1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)C1.
What is the InChIKey of (2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is JBDORNORPHNOBK-WCQYABFASA-N. The full InChI is InChI=1S/C16H20N4O2/c17-7-11-5-6-18(8-11)9-13-10-19-14(21)3-1-12-2-4-15(22)20(13)16(12)19/h1-4,11,13H,5-10,17H2/t11-,13+/m0/s1.
What are the key properties of (2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
(2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[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 -0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 68596242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).