ethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride

C20H38ClN11O2 — CID 169429840

IUPACethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(c2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)CC1.Cl
InChIInChI=1S/C20H37N11O2.ClH/c1-2-33-20(32)29-5-3-28(4-6-29)17-25-18(30-9-13(21)7-14(22)10-30)27-19(26-17)31-11-15(23)8-16(24)12-31;/h13-16H,2-12,21-24H2,1H3;1H/t13-,14+,15-,16+;
InChIKeyQIMKETHMIVBHCL-HHUWWSNMSA-N
MW500.05 g/mol
LogP-1.70
Rot. Bonds4

About ethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride (PubChem CID 169429840) has the molecular formula C20H38ClN11O2 and a molecular weight of 500.05 g/mol. Its IUPAC name is ethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride
PubChem CID169429840
Molecular FormulaC20H38ClN11O2
Molecular Weight500.05 g/mol
Exact Mass499.29
IUPAC Nameethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(c2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)CC1.Cl
InChIInChI=1S/C20H37N11O2.ClH/c1-2-33-20(32)29-5-3-28(4-6-29)17-25-18(30-9-13(21)7-14(22)10-30)27-19(26-17)31-11-15(23)8-16(24)12-31;/h13-16H,2-12,21-24H2,1H3;1H/t13-,14+,15-,16+;
InChIKeyQIMKETHMIVBHCL-HHUWWSNMSA-N
XLogP-1.70
TPSA182.01 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.05
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride (CID 169429840) is ethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(c2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)CC1.Cl.
What is the InChIKey of ethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is QIMKETHMIVBHCL-HHUWWSNMSA-N. The full InChI is InChI=1S/C20H37N11O2.ClH/c1-2-33-20(32)29-5-3-28(4-6-29)17-25-18(30-9-13(21)7-14(22)10-30)27-19(26-17)31-11-15(23)8-16(24)12-31;/h13-16H,2-12,21-24H2,1H3;1H/t13-,14+,15-,16+;.
What are the key properties of ethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 500.05 g/mol, XLogP of -1.70, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 169429840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).