2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione

C30H26ClN3O5 — CID 3867564

IUPAC2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione
SMILESCOc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(=O)c2ccccc2C4=O)C3)cc(Cl)n1
InChIInChI=1S/C30H26ClN3O5/c1-39-25-16-19(15-24(31)32-25)29(38)33-11-8-30(9-12-33)10-13-34(17-30)28(37)18-6-7-22-23(14-18)27(36)21-5-3-2-4-20(21)26(22)35/h2-7,14-16H,8-13,17H2,1H3
InChIKeyKUTRRZUZNVNMQK-UHFFFAOYSA-N
MW544.01 g/mol
LogP4.29
Rot. Bonds3

About 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione

2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione (PubChem CID 3867564) has the molecular formula C30H26ClN3O5 and a molecular weight of 544.01 g/mol. Its IUPAC name is 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione
PubChem CID3867564
Molecular FormulaC30H26ClN3O5
Molecular Weight544.01 g/mol
Exact Mass543.16
IUPAC Name2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione
SMILESCOc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(=O)c2ccccc2C4=O)C3)cc(Cl)n1
InChIInChI=1S/C30H26ClN3O5/c1-39-25-16-19(15-24(31)32-25)29(38)33-11-8-30(9-12-33)10-13-34(17-30)28(37)18-6-7-22-23(14-18)27(36)21-5-3-2-4-20(21)26(22)35/h2-7,14-16H,8-13,17H2,1H3
InChIKeyKUTRRZUZNVNMQK-UHFFFAOYSA-N
XLogP4.29
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.01
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione?
The IUPAC name of 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione (CID 3867564) is 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione?
The canonical SMILES for 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione is COc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(=O)c2ccccc2C4=O)C3)cc(Cl)n1.
What is the InChIKey of 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione?
The InChIKey is KUTRRZUZNVNMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O5/c1-39-25-16-19(15-24(31)32-25)29(38)33-11-8-30(9-12-33)10-13-34(17-30)28(37)18-6-7-22-23(14-18)27(36)21-5-3-2-4-20(21)26(22)35/h2-7,14-16H,8-13,17H2,1H3.
What are the key properties of 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione?
2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione has a molecular weight of 544.01 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione is sourced from PubChem (CID 3867564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).