(3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine

C18H29N9 — CID 69422026

IUPAC(3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine
SMILESNc1ccc2nc(N3C[C@H](N)C[C@H](N)C3)c(N3C[C@H](N)C[C@H](N)C3)nc2c1
InChIInChI=1S/C18H29N9/c19-10-1-2-15-16(5-10)25-18(27-8-13(22)4-14(23)9-27)17(24-15)26-6-11(20)3-12(21)7-26/h1-2,5,11-14H,3-4,6-9,19-23H2/t11-,12+,13-,14+
InChIKeyTYMDTILWWRZNDP-KPWCQOOUSA-N
MW371.49 g/mol
LogP-1.06
Rot. Bonds2

About (3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine

(3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine (PubChem CID 69422026) has the molecular formula C18H29N9 and a molecular weight of 371.49 g/mol. Its IUPAC name is (3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name(3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine
PubChem CID69422026
Molecular FormulaC18H29N9
Molecular Weight371.49 g/mol
Exact Mass371.25
IUPAC Name(3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine
SMILESNc1ccc2nc(N3C[C@H](N)C[C@H](N)C3)c(N3C[C@H](N)C[C@H](N)C3)nc2c1
InChIInChI=1S/C18H29N9/c19-10-1-2-15-16(5-10)25-18(27-8-13(22)4-14(23)9-27)17(24-15)26-6-11(20)3-12(21)7-26/h1-2,5,11-14H,3-4,6-9,19-23H2/t11-,12+,13-,14+
InChIKeyTYMDTILWWRZNDP-KPWCQOOUSA-N
XLogP-1.06
TPSA162.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine?
The IUPAC name of (3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine (CID 69422026) is (3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for (3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for (3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine is Nc1ccc2nc(N3C[C@H](N)C[C@H](N)C3)c(N3C[C@H](N)C[C@H](N)C3)nc2c1.
What is the InChIKey of (3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine?
The InChIKey is TYMDTILWWRZNDP-KPWCQOOUSA-N. The full InChI is InChI=1S/C18H29N9/c19-10-1-2-15-16(5-10)25-18(27-8-13(22)4-14(23)9-27)17(24-15)26-6-11(20)3-12(21)7-26/h1-2,5,11-14H,3-4,6-9,19-23H2/t11-,12+,13-,14+.
What are the key properties of (3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine?
(3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine has a molecular weight of 371.49 g/mol, XLogP of -1.06, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[6-amino-3-[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoxalin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 69422026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).