(5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine

C30H26Cl2N8O6 — CID 45277957

IUPAC(5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine
SMILESO=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c2ccco2)[C@@](C2=NCCN2Cc2ccc(Cl)nc2)([N+](=O)[O-])[C@@H]1c1ccco1
InChIInChI=1S/C30H26Cl2N8O6/c31-23-7-5-19(15-34-23)17-36-11-12-38-27(22-4-2-14-46-22)30(40(43)44,25(21-3-1-13-45-21)26(28(36)38)39(41)42)29-33-9-10-37(29)18-20-6-8-24(32)35-16-20/h1-8,13-16,25,27H,9-12,17-18H2/t25-,27-,30+/m1/s1
InChIKeyAUFKHTXWCJYMTH-AHKAMDFCSA-N
MW665.49 g/mol
LogP5.00
Rot. Bonds9

About (5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine

(5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine (PubChem CID 45277957) has the molecular formula C30H26Cl2N8O6 and a molecular weight of 665.49 g/mol. Its IUPAC name is (5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name(5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine
PubChem CID45277957
Molecular FormulaC30H26Cl2N8O6
Molecular Weight665.49 g/mol
Exact Mass664.14
IUPAC Name(5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine
SMILESO=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c2ccco2)[C@@](C2=NCCN2Cc2ccc(Cl)nc2)([N+](=O)[O-])[C@@H]1c1ccco1
InChIInChI=1S/C30H26Cl2N8O6/c31-23-7-5-19(15-34-23)17-36-11-12-38-27(22-4-2-14-46-22)30(40(43)44,25(21-3-1-13-45-21)26(28(36)38)39(41)42)29-33-9-10-37(29)18-20-6-8-24(32)35-16-20/h1-8,13-16,25,27H,9-12,17-18H2/t25-,27-,30+/m1/s1
InChIKeyAUFKHTXWCJYMTH-AHKAMDFCSA-N
XLogP5.00
TPSA160.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine?
The IUPAC name of (5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine (CID 45277957) is (5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine.
What is the SMILES notation for (5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine?
The canonical SMILES for (5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine is O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c2ccco2)[C@@](C2=NCCN2Cc2ccc(Cl)nc2)([N+](=O)[O-])[C@@H]1c1ccco1.
What is the InChIKey of (5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine?
The InChIKey is AUFKHTXWCJYMTH-AHKAMDFCSA-N. The full InChI is InChI=1S/C30H26Cl2N8O6/c31-23-7-5-19(15-34-23)17-36-11-12-38-27(22-4-2-14-46-22)30(40(43)44,25(21-3-1-13-45-21)26(28(36)38)39(41)42)29-33-9-10-37(29)18-20-6-8-24(32)35-16-20/h1-8,13-16,25,27H,9-12,17-18H2/t25-,27-,30+/m1/s1.
What are the key properties of (5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine?
(5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine has a molecular weight of 665.49 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-1-[(6-chloro-3-pyridinyl)methyl]-6-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-5,7-bis(furan-2-yl)-6,8-dinitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine is sourced from PubChem (CID 45277957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).