sodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate

C33H28N3NaO6 — CID 23690810

IUPACsodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cc(C(=O)[O-])ccn4)ccc2O3)cc2c(C3CC3)nccc12.[Na+]
InChIInChI=1S/C33H29N3O6.Na/c1-41-29-17-22(15-24-23(29)7-11-35-30(24)19-2-3-19)31(38)36-12-8-33(9-13-36)18-27(37)25-14-20(4-5-28(25)42-33)26-16-21(32(39)40)6-10-34-26;/h4-7,10-11,14-17,19H,2-3,8-9,12-13,18H2,1H3,(H,39,40);/q;+1/p-1
InChIKeyFQTNGSBMLJZCMJ-UHFFFAOYSA-M
MW585.59 g/mol
LogP1.19
Rot. Bonds5

About sodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate

sodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate (PubChem CID 23690810) has the molecular formula C33H28N3NaO6 and a molecular weight of 585.59 g/mol. Its IUPAC name is sodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namesodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate
PubChem CID23690810
Molecular FormulaC33H28N3NaO6
Molecular Weight585.59 g/mol
Exact Mass585.19
IUPAC Namesodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cc(C(=O)[O-])ccn4)ccc2O3)cc2c(C3CC3)nccc12.[Na+]
InChIInChI=1S/C33H29N3O6.Na/c1-41-29-17-22(15-24-23(29)7-11-35-30(24)19-2-3-19)31(38)36-12-8-33(9-13-36)18-27(37)25-14-20(4-5-28(25)42-33)26-16-21(32(39)40)6-10-34-26;/h4-7,10-11,14-17,19H,2-3,8-9,12-13,18H2,1H3,(H,39,40);/q;+1/p-1
InChIKeyFQTNGSBMLJZCMJ-UHFFFAOYSA-M
XLogP1.19
TPSA121.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.59
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate?
The IUPAC name of sodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate (CID 23690810) is sodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate.
What is the SMILES notation for sodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate?
The canonical SMILES for sodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cc(C(=O)[O-])ccn4)ccc2O3)cc2c(C3CC3)nccc12.[Na+].
What is the InChIKey of sodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate?
The InChIKey is FQTNGSBMLJZCMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H29N3O6.Na/c1-41-29-17-22(15-24-23(29)7-11-35-30(24)19-2-3-19)31(38)36-12-8-33(9-13-36)18-27(37)25-14-20(4-5-28(25)42-33)26-16-21(32(39)40)6-10-34-26;/h4-7,10-11,14-17,19H,2-3,8-9,12-13,18H2,1H3,(H,39,40);/q;+1/p-1.
What are the key properties of sodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate?
sodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate has a molecular weight of 585.59 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-4-carboxylate is sourced from PubChem (CID 23690810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).