(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate

C14H19Cl2N3O7 — CID 86603162

IUPAC(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate
SMILESClc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C10H11Cl2N3.C4H6O6.H2O/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15;5-1(3(7)8)2(6)4(9)10;/h1,3,6,9,13H,2,4-5H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t6-,9+;1-,2-;/m01./s1
InChIKeyDYJJIDAKRATZGD-ORYKJRHRSA-N
MW412.23 g/mol
LogP-1.15
Rot. Bonds4

About (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate

(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate (PubChem CID 86603162) has the molecular formula C14H19Cl2N3O7 and a molecular weight of 412.23 g/mol. Its IUPAC name is (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate.

Molecular Properties

Compound Name(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate
PubChem CID86603162
Molecular FormulaC14H19Cl2N3O7
Molecular Weight412.23 g/mol
Exact Mass411.06
IUPAC Name(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate
SMILESClc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C10H11Cl2N3.C4H6O6.H2O/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15;5-1(3(7)8)2(6)4(9)10;/h1,3,6,9,13H,2,4-5H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t6-,9+;1-,2-;/m01./s1
InChIKeyDYJJIDAKRATZGD-ORYKJRHRSA-N
XLogP-1.15
TPSA174.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride
CID 87785000
(1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
CID 87137117
5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 22646960
(3aS,6aR)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 87137939
6-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 22646910
(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
CID 87542502
(1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
CID 172832388
(1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 87137238
3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 44600148
(3S)-1-(5,6-dichloro-3-pyridinyl)pyrrolidin-3-amine
CID 130693092
but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile
CID 66757338
5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 22646988

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate?
The IUPAC name of (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate (CID 86603162) is (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate.
What is the SMILES notation for (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate?
The canonical SMILES for (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate is Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate?
The InChIKey is DYJJIDAKRATZGD-ORYKJRHRSA-N. The full InChI is InChI=1S/C10H11Cl2N3.C4H6O6.H2O/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15;5-1(3(7)8)2(6)4(9)10;/h1,3,6,9,13H,2,4-5H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t6-,9+;1-,2-;/m01./s1.
What are the key properties of (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate?
(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate has a molecular weight of 412.23 g/mol, XLogP of -1.15, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate is sourced from PubChem (CID 86603162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).