3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol

C12H25N3O2 — CID 18428648

IUPAC3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol
SMILESNC1=NC(CCCC(N)C(O)CO)CCCC1
InChIInChI=1S/C12H25N3O2/c13-10(11(17)8-16)6-3-5-9-4-1-2-7-12(14)15-9/h9-11,16-17H,1-8,13H2,(H2,14,15)
InChIKeyPWAYQXNUQOSTMT-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.14
Rot. Bonds6

About 3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol

3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol (PubChem CID 18428648) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol.

Molecular Properties

Compound Name3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol
PubChem CID18428648
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol
SMILESNC1=NC(CCCC(N)C(O)CO)CCCC1
InChIInChI=1S/C12H25N3O2/c13-10(11(17)8-16)6-3-5-9-4-1-2-7-12(14)15-9/h9-11,16-17H,1-8,13H2,(H2,14,15)
InChIKeyPWAYQXNUQOSTMT-UHFFFAOYSA-N
XLogP0.14
TPSA104.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol?
The IUPAC name of 3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol (CID 18428648) is 3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol.
What is the SMILES notation for 3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol?
The canonical SMILES for 3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol is NC1=NC(CCCC(N)C(O)CO)CCCC1.
What is the InChIKey of 3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol?
The InChIKey is PWAYQXNUQOSTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c13-10(11(17)8-16)6-3-5-9-4-1-2-7-12(14)15-9/h9-11,16-17H,1-8,13H2,(H2,14,15).
What are the key properties of 3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol?
3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol has a molecular weight of 243.35 g/mol, XLogP of 0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexane-1,2-diol is sourced from PubChem (CID 18428648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).